CHEMISTRY,NAME,human_CL_mL_min_kg,rat_CL_mL_min_kg,dog_CL_mL_min_kg,monkey_CL_mL_min_kg,human_VDss_L_kg,rat_VDss_L_kg,dog_VDss_L_kg,monkey_VDss_L_kg,human_fup,rat_fup,dog_fup,monkey_fup,smiles_r,InChICode_standardised,molecular_weight_smiles_r
Fc1c[nH]c(=O)[nH]c1=O,5-Fluorouracil,26.0,33.0,,,0.23,0.25,,,0.64,0.69,,,O=c1[n-]cc(F)c(=O)[n-]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/p-2",128.00330265182
[nH]1cnc(=S)c(c12)[nH]cn2,6-Mercaptopurine,15.0,,,15.2,1.0,,,0.9,0.85,,,,S=c1nc[n-]c2nc[n-]c12,"InChI=1S/C5H3N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H-,6,7,8,9,10)/q-1/p-1",150.00111422382
CO[C@@H]1[C@H](NC)C[C@@H](O2)n(c3c4n5[C@]12C)c6c(cccc6)c3c7c([C@@H](O)NC7=O)c4c8c5cccc8,7-Hydroxystaurosporine,0.0,65.0,10.2,,0.15,16.7,6.09,,0.0022,,0.0074,,C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/t15-,18-,25-,27-,28+/m1/s1",483.20268176409
C1OC(=O)[C@](O)(CC)c(c12)cc3n(c2=O)Cc4c3nc5c(c4)c(N)ccc5,9-Aminocamptothecin,6.5,150.0,,,2.2,5.0,,,0.003,,,,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,"InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1",363.12190602400005
OC[C@@H]1C=C[C@@H](C1)n(cn2)c(c23)nc(N)nc3NC4CC4,Abacavir,13.0,30.0,,,0.84,,,,0.5,,,,Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/p+1/t8-,10+/m1/s1",287.16148564809004
CCN(CC)CCNC(=O)c1ccc(cc1)NC(=O)C,Acecainide,4.0,28.0,6.4,,1.9,2.9,1.9,,0.9,0.58,0.9135,,CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1,"InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)/p+1",278.18630342809
Oc1ccc(cc1)NC(=O)C,Acetaminophen,5.0,15.0,4.0,7.3,1.0,0.92,0.58,,0.52,0.27,0.89,,CC(=O)Nc1ccc([O-])cc1,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/p-1",150.05605207591
O=S(=O)(N)c1sc(nn1)NC(=O)C,Acetazolamide,0.65,68.0,,,0.37,0.21,,,0.04,0.2,,,CC(=O)Nc1nnc(S(N)(=O)=O)s1,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",221.988132052
O=C(C)Oc1c(C(=O)O)cccc1,Acetylsalicylic Acid,12.0,87.0,,,0.22,0.4,,,0.68,,,,CC(=O)Oc1ccccc1C(=O)[O-],"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1",179.03498228391
ClC1=NO[C@@H](C1)[C@H](N)C(=O)O,Acivicin,0.69,6.4,1.4,2.3,0.5,0.74,0.58,0.61,,,,,[NH3+]C(C(=O)[O-])[C@@H]1CC(Cl)=NO1,"InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4?/m0/s1",178.014519764
C1CCCN([C@H]12)C(C)=NC(=O)[C@]2(CCN(C(C)C)C(C)C)c3ccccc3,Actisomide,6.79,48.0,12.0,20.0,0.58,4.2,1.3,1.6,0.6954,0.63,0.618,0.6556,CC1=[NH+]C(=O)[C@](CC[NH+](C(C)C)C(C)C)(c2ccccc2)[C@H]2CCCCN12,"InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3/p+2/t21-,23-/m1/s1",371.29256564418
OCCOCn(cn1)c(c12)[nH]c(N)nc2=O,Acyclovir,4.7,6.7,6.1,8.8,0.71,0.7,0.98,0.9,0.85,0.19,0.67,,Nc1nc(=O)c2ncn(COCCO)c2[n-]1,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/p-1",224.07891275991
OP(=O)(O)COCCn(cn1)c(c12)ncnc2N,Adefovir,3.7,22.0,5.3,16.0,0.42,1.6,1.3,0.81,0.96,,,,Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],"InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-2",271.04813758982
CC(C)(C)NCC(O)c1cc(CO)c(O)cc1,Albuterol,7.8,97.0,32.0,,1.9,30.0,3.9,,0.92,0.05,0.05,,CC(C)(C)[NH2+]CC(O)c1ccc([O-])c(CO)c1,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",239.152143532
c1ccccc1N(C(=O)CC)C2(COC)CCN(CC2)CCn3nnn(c3=O)CC,Alfentanil,3.9,29.0,19.0,32.0,0.45,0.54,0.6,1.1,0.086,0.16,0.27,,CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1",417.2608653360901
n1cnc(=O)c(c12)c[nH][nH]2,Allopurinol,11.0,,0.97,,0.58,,0.16,,0.97,,,,O=c1ncnc2[n-][n-]cc1-2,InChI=1S/C5H2N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H/q-2,134.02395784382
C1CCCN1S(=O)(=O)Cc(cc2)cc(c23)c(c[nH]3)CCN(C)C,Almotriptan,8.9,55.8,28.52,40.0,2.2,2.7,3.98,2.61,0.6,0.72,0.73,0.6989,C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)[NH+]3CCCC3)cc12,"InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+2",337.18130094418
c1ccccc1C2=NCc(nnc3C)n3c(c24)ccc(Cl)c4,Alprazolam,0.74,133.0,,,0.8,2.7,,,0.29,0.35,,,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",308.082874096
NC12CC3CC(C1)CC(C2)C3,Amantadine,4.8,19.0,,,6.6,6.4,,,0.33,0.52,,,[NH3+]C12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1",152.14337599609
CN1CCN(CC1)c(c(F)c2)cc(c23)n(NC)cc(c3=O)C(=O)O,Amifloxacin,4.56,12.0,4.5,7.3,1.6,3.6,0.91,1.4,,,,,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,"InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)/p+1",335.15139514009
O[C@@H]1[C@@H](N)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]([C@@H]2O)O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O,Amikacin,1.1,5.4,3.5,,0.16,0.16,0.2,,0.88,,,,[NH3+]CCC(O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,"InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8?,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1",589.3148422443599
OC(=O)C1(N)CC1,Aminocyclopropanecarboxylic Acid,1.5,3.2,0.4,3.1,0.73,0.64,0.7,0.72,,,,,[NH3+]C1(C(=O)[O-])CC1,"InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)",101.047678464
CCN(CC)CCOc1c(I)cc(cc1I)C(=O)c(c(o2)CCCC)c(c23)cccc3,Amiodarone,1.9,25.0,29.0,,60.0,21.0,1.4,,0.0002,0.0001,0.0001,,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1",646.03096624009
c1cccc(c12)CCc3c(cccc3)C2=CCCN(C)C,Amitriptyline,6.1,71.0,,,8.7,11.0,,,0.07,0.11,,,C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1",278.19032618809
Clc1ccccc1C2C(C(=O)OCC)=C(COCCN)NC(C)=C2C(=O)OC,Amlodipine,7.0,122.0,11.0,,17.0,32.0,25.0,,0.005,0.06,0.03,,CCOC(=O)C1=C(COCC[NH3+])[NH2+]C(C)=C(C(=O)OC)C1c1ccccc1Cl,"InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+2",410.15975248418
OC(=O)[C@@H](C(S1)(C)C)N([C@H]12)C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3,Amoxicillin,3.3,17.0,3.4,,0.25,0.5,0.31,,0.85,0.82,0.66,,CC1(C)S[C@@H]2C(NC(=O)C([NH3+])c3ccc([O-])cc3)C(=O)[NH+]2C1C(=O)[O-],"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9?,10?,11?,14-/m1/s1",365.104541708
OC(=O)[C@@H](C(S1)(C)C)N([C@H]12)C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3,Ampicillin,2.8,19.0,9.1,,0.22,1.1,0.58,,0.85,0.6,0.58,,CC1(C)S[C@@H]2C(NC(=O)C([NH3+])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p+1/t9?,10?,11?,14-/m1/s1",350.11690354008994
O=c1[nH]cc(cc1N)-c2ccncc2,Amrinone,8.9,,6.0,,1.3,,1.2,,0.89,,,,Nc1cc(-c2ccncc2)c[n-]c1=O,"InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,12,13,14)/p-1",186.06728545591
O=S(=O)(C)Nc1ccc(c(c1)OC)Nc2c(cccc3)c3nc(c24)cccc4,Amsacrine,4.3,83.0,16.0,,1.6,4.5,2.8,,0.029,0.1,0.081,,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,"InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)",393.11471246800005
O=S(=O)(C)Nc1ccc(c(c1)OC)Nc2c(cccc3C)c3nc(c24)c(ccc4)C(=O)NC,Amsalog,2.6,66.0,3.7,,0.3,2.0,1.0,,0.0011,0.011,0.0038,,CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12,"InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)",464.15182624799996
O=c1cc(C)n(C)n1-c2ccccc2,Antipyrine,0.64,9.1,6.3,4.6,0.77,0.81,0.09,0.74,0.93,1.0,0.6,0.9083,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",188.094963004
O=c1nc([nH][nH]1)CN2[C@@H](c3ccc(F)cc3)[C@H](OCC2)O[C@H](C)c4cc(C(F)(F)F)cc(c4)C(F)(F)F,Aprepitant,1.0,18.0,2.6,,0.94,3.2,1.0,,0.05,0.002,0.0009,,C[C@@H](O[C@H]1OCC[NH+](Cc2nc(=O)[n-][n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,"InChI=1S/C23H19F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3/q-2/p+1/t12-,19+,20-/m1/s1",533.14291161991
[C@@]123[C@H]4O[C@@](OO1)(C)CC[C@H]3[C@H](C)CC[C@H]2[C@@H](C)[C@@H](O4)OC(=O)CCC(=O)O,Artesute,1070.0,212.0,44.0,,15.0,4.0,,,0.25,0.22,0.1808,,C[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/p-1/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1",383.17114140391
CC(C)NCC(O)COc1ccc(cc1)CC(=O)N,Atenolol,2.5,69.0,4.4,7.5,0.95,5.4,1.4,,0.94,0.87,0.6485,0.7837,CC(C)[NH2+]CC(O)COc1ccc(CC(N)=O)cc1,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1",267.17031901609
Cc1ccccc1O[C@H](CCNC)c2ccccc2,Atomoxetine,9.3,36.0,7.4,,0.85,4.3,1.4,,0.02,0.11,0.03,,C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/p+1/t17-/m1/s1",256.16959074409
[C@@H]12N(C)[C@@H](CC1)CC(C2)OC(=O)C(CO)c3ccccc3,Atropine,7.6,53.0,,41.0,3.3,23.0,,0.55,0.61,0.77,,0.7779,C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16?",290.17507004809
Clc1ccc(cc1)Cc2nn(c(=O)c(c23)cccc3)C4CCCN(C)CC4,Azelastine,9.0,58.0,50.0,,15.0,1.8,8.1,,0.17,0.1,0.0826,,C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1",382.16806652009
OC(=O)[C@@H](C(S1)(C)C)N(C12)C(=O)[C@H]2NC(=O)C(c3ccccc3)NC(=O)N4CCNC4=O,Azlocillin,2.5,,2.8,,0.26,,0.27,,0.65,,,,CC1(C)SC2C(NC(=O)C(NC(=O)[NH+]3CCNC3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],"InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p+1",462.14418090808994
OS(=O)(=O)N1[C@@H](C)[C@@H](C1=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)c2nc(N)sc2,Aztreom,1.5,15.0,9.4,,0.18,0.41,2.1,,0.4,0.15,0.8,0.53,C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,8,17H,1-3H3,(H2,14,15)(H,21,22)(H,23,24,25)/p-2/t5-,8?/m0/s1",433.03730159982007
C1=CC(=O)C=C([C@]12C)CC[C@@H]3[C@]2(F)[C@@H](O)C[C@@]4(C)[C@H]3C[C@H](C)[C@]4(O)C(=O)CO,Betamethasone,2.8,5.0,,,1.3,0.68,,,0.36,0.12,0.3,,C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",392.19990224799994
OC(=O)CCNC(=O)c1ccccc1,Betamipron,9.2,17.0,8.0,7.9,0.28,0.23,0.4,0.23,0.17,0.14,0.59,0.28,O=C([O-])CCNC(=O)c1ccccc1,"InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1",192.06661675991
C1CC1COCCc2ccc(cc2)OCC(O)CNC(C)C,Betaxolol,3.4,154.0,20.0,,4.8,12.0,8.2,,0.4,0.54,0.47,,CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1,"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1",308.22202024009
Cc1cccc(c1)OCC(O)CNCCc2cc(OC)c(OC)cc2,Bevantolol,5.5,,45.0,,0.67,,4.0,,0.015,0.06,0.04,,COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC,"InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1",346.20128479608996
c1nc[n+](n12)CC(C2)SC([C@@H]3C)=C(C([O-])=O)N([C@H]34)C(=O)[C@@H]4[C@H](O)C,Biapenem,2.5,13.0,4.7,5.5,0.2,0.19,0.21,0.25,0.92,0.96,0.94,,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,"InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10?,11-/m1/s1",351.11215250809005
O[C@H]1C(=O)O[C@@H](OC2=O)[C@]1([C@]234)[C@](O)(C(C)(C)C)C[C@@H]3OC(=O)C4,Bilobalide,10.0,140.0,,,2.5,10.0,,,,,,,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)C(O)[C@]213,"InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8?,11-,13-,14+,15+/m0/s1",326.10016753599996
c1ccccc1C(O)(C(C23)CC(C2)C=C3)CCN4CCCCC4,Biperiden,12.0,68.0,27.0,,12.0,12.0,9.7,,0.097,0.31,0.19,,OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/p+1",312.23219100009
CC(C)NCC(O)COc1ccc(cc1)COCCOC(C)C,Bisoprolol,3.7,13.0,7.9,12.0,2.4,1.4,3.5,3.0,0.66,0.85,0.72,0.75,CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1",326.23258492409
Clc1ccccc1C2=NCc(nnc3C)n3c(c24)sc(Br)c4,Brotizolam,2.0,23.0,11.0,13.0,0.75,3.0,6.1,6.5,0.092,0.22,,,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,"InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3",391.9498071
CCCC(O1)O[C@@H]([C@@]12C(=O)CO)C[C@@H]3[C@]2(C)C[C@H](O)[C@H]4[C@H]3CCC=5[C@]4(C)C=CC(=O)C5,Budesonide,20.0,72.0,,,3.9,29.2,,,0.13,0.039,,,CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h6,8-9,16-18,20-22,26,28H,4-5,7,10-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1",430.2355388079999
CCCCN1C(CCCC1)C(=O)Nc2c(C)cccc2C,Bupivacaine,4.3,76.0,32.0,10.0,0.84,2.4,0.7,0.66,0.056,0.23,0.11,0.051,CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1",289.22743996809004
CC(C)(C)[C@](O)(C)[C@@H](C1)[C@](OC)(CC2)[C@@H]3Oc(c(O)cc4)c5c4C[C@H]([C@]12[C@]356)N(CC6)CC7CC7,Buprenorphine,19.0,0.05,,,4.9,8.37,,,0.04,,,,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",467.303558792
O=S(=O)(C)OCCCCOS(=O)(=O)C,Busulphan,2.4,5.0,19.25,,0.55,0.68,1.0,,1.0,0.91,,,CS(=O)(=O)OCCCCOS(C)(=O)=O,"InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",246.023180168
C1CCC1CN(CC2)[C@H]([C@]([C@@]234)(O)CCCC3)Cc5c4cc(O)cc5,Butorphanol,41.0,91.2,58.0,,12.0,4.8,8.4,,0.17,0.34,0.3687,,[O-]c1ccc2c(c1)[C@]13CCCC[C@@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21+/m0/s1",327.21982916800005
n1cn(C)c(c12)c(=O)n(C)c(=O)n2C,Caffeine,1.4,12.5,2.35,3.06,0.63,0.92,0.76,0.83,0.64,0.96,,0.9837,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",194.08037556
OC(=O)C1CCC(CC1)NC(=O)C2(CCCC2)C[C@H](C(=O)O)COCCOC,Candoxatrilat,2.3,15.0,5.8,,0.25,,,,0.8723,0.23,,,COCCOCC(CC1(C(=O)NC2CCC(C(=O)[O-])CC2)CCCC1)C(=O)[O-],"InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-2",397.21114949182
SC[C@@H](C)C(=O)N1[C@H](C(=O)O)CCC1,Captopril,12.0,13.0,10.08,18.92,0.75,1.7,2.45,3.63,0.73,,,,CC(CS)C(=O)[NH+]1CCCC1C(=O)[O-],"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)",217.07726434
ClCCN(N=O)C(=O)NCCCl,Carmustine,78.0,,17.8,21.0,1.2,,1.1,0.9,0.23,,,,O=N[NH+](CCCl)C(=O)NCCCl,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/p+1",214.01445834009
O=C(N)OC[C@H]1N(S(=O)(=O)O)C(=O)[C@H]1NC(=O)/C(=N\OCC(=O)O)c2nc(N)sc2,Carumom,1.5,22.0,5.5,4.5,0.18,0.1,0.1,0.12,0.72,0.7,0.89,0.76,NC(=O)OC[C@@H]1C(=NC(=O)C(NOCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],"InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,7,17H,1-2H2,(H2,13,15)(H2,14,23)(H,19,20)(H,24,25,26)/p-2/t5-,7?/m1/s1",464.0067297438201
Cn1nnnc1SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@H]3NC(=O)[C@H](O)c4ccccc4,Cefamandole,3.6,21.8,,,0.16,0.25,,,0.25,,,,Cn1nnnc1SCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C(O)c3ccccc3)[C@H]2SC1,"InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11?,13?,16-/m1/s1",462.0780096759999
Cc1nnc(s1)SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@H]3NC(=O)Cn4nnnc4,Cefazolin,0.89,5.4,3.5,1.9,0.12,0.17,0.27,0.13,0.18,0.08,0.7,0.08,Cc1nnc(SCC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)Cn4cnnn4)[C@H]3SC2)s1,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9?,12-/m1/s1",454.0300139280001
[H]/N=C(\[O-])C12CC[N+](CC1)(CC2)CC(CS3)=C(C(=O)O)N([C@H]34)C(=O)[C@H]4NC(=O)/C(=N\OC)c5nc(sn5)N,Cefclidin,1.7,,3.3,,0.27,,0.23,,,,,,[H]NC(=O)C12CC[N+](CC3=C(C(=O)[O-])[NH+]4C(=O)C(=NC(=O)C(NOC)c5nsc(N)n5)[C@H]4SC3)(CC1)CC2,"InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h11,17,26H,2-9H2,1H3,(H4-,22,23,25,27,32,33,34)/p+1/t11?,17-,21?,29?/m1/s1",551.14894900409
C1CCC[N+]1(C)CC(CS2)=C(C([O-])=O)N([C@H]23)C(=O)[C@H]3NC(=O)/C(=N\OC)c4nc(N)sc4,Cefepime,2.2,11.0,2.2,1.6,0.28,0.38,0.14,0.2,0.78,0.9,0.5182,,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/t13?,17-/m1/s1",481.1322363200901
C=CC(CS1)=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)/C(=N\OCC(=O)O)c3nc(N)sc3,Cefixime,1.0,6.0,0.4,,0.24,0.4,0.24,,0.31,0.4,0.07,,C=CC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C(NOCC(=O)[O-])c3csc(N)n3)[C@H]2SC1,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,9,14,20H,1,3-4H2,(H2,17,18)(H,22,23)(H,26,27)/p-1/t9?,14-/m1/s1",452.03401336791006
Cn1nnnc1SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@H]3NC(=O)/C(=N\OC)c4nc(N)sc4,Cefmenoxime,3.65,7.46,8.91,,0.2,0.28,0.3,,,,,,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,"InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/t9?,13-/m1/s1",511.0514776440002
N#CCSCC(=O)N[C@]1(OC)C(=O)N([C@@H]12)C(C(=O)O)=C(CS2)CSc3nnnn3C,Cefmetazole,1.5,25.3,8.0,3.3,0.13,0.35,0.9,0.3,0.15,0.55,0.75,0.34,CO[C@@]1(NC(=O)CSCC#N)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1",471.04532964400016
Nc1scc(n1)/C(=N/OC)C(=O)N[C@@H]2C(=O)N([C@@H]23)C(C(=O)O)=C(CS3)CSc4sc(c(n4)C)CC(=O)O,Cefodizime,0.61,1.1,4.1,1.2,0.05,0.18,0.26,0.15,0.18,0.0097,0.2433,1.0,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/p-1/t13?,17-/m1/s1",583.02035452791
Cn1nnnc1SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@H]3NC(=O)[C@@H](c4ccc(O)cc4)NC(=O)N5CCN(C(=O)C5=O)CC,Cefoperazone,1.3,23.0,5.8,0.96,0.17,0.39,0.28,0.13,0.07,0.36,0.5902,0.2744,CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p+1/t15?,16?,22-/m1/s1",646.1496772760901
NCc1ccccc1CC(=O)N[C@@H]2C(=O)N([C@@H]23)C(C(=O)O)=C(CS3)CSc4nnnn4CC(=O)O,Ceforanide,0.66,5.4,6.5,,0.17,0.5,0.5,,0.19,,,,[NH3+]Cc1ccccc1CC(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12,"InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15?,18-/m1/s1",519.099473392
OCCn1c(N)cc[n+]1CC(CS2)=C(C([O-])=O)N([C@H]23)C(=O)[C@H]3NC(=O)/C(=N\OC)c4nc(N)sc4,Cefoselis,1.77,9.6,3.5,1.9,0.3,0.2,0.39,0.28,,,,,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,"InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/p+1/t13?,17-/m1/s1",523.11764887609
O=C(C)OCC(CS1)=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)/C(=N\OC)c3nc(N)sc3,Cefotaxime,2.7,,8.13,,0.19,,0.5,,0.6,0.59,,,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/t10?,14-/m1/s1",455.05693988400003
Cn1nnnc1SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@@]3(OC)NC(=O)C4SC(S4)=C(C(=O)N)C(=O)O,Cefotetan,0.42,12.78,4.0,1.7,0.13,0.25,0.25,0.17,0.15,0.7,0.6,0.13,CO[C@@]1(NC(O)=c2sc(=C(C(N)=O)C(=O)[O-])s2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,"InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h15,19,26H,3-4H2,1-2H3,(H2,18,25)(H,27,28)(H,29,30)/p-1/t15-,17+/m1/s1",573.9948680519101
O=C(N)OCC(CS1)=C(C(=O)O)N([C@H]12)C(=O)[C@@]2(OC)NC(=O)Cc3sccc3,Cefoxitin,3.6,,11.0,,0.17,,0.6,,0.73,,,,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1",427.050791884
c1ccn[n+](c12)ccn2CC(CS3)=C(C([O-])=O)N([C@H]34)C(=O)[C@H]4NC(=O)/C(=N\OC)c5nc(sn5)N,Cefozopran,2.1,9.4,3.0,1.9,0.24,0.2,0.2,0.2,0.7386,0.93,0.9,0.9,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Cn3cc[n+]4ncccc34)CS[C@H]12)c1nsc(N)n1,"InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p+1/t12?,17-/m1/s1",516.0866830960902
OS(=O)(=O)CCc1cc[n+](cc1)CC(CS2)=C(C([O-])=O)N([C@H]23)C(=O)[C@H]3NC(=O)[C@@H](c4ccccc4)NC(=O)c5nc[nH]c5C(=O)O,Cefpimizole,1.7,,0.6,3.0,0.21,,0.2,0.3,,,0.07,,O=C([O-])C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@@H]2C(NC(=O)C(NC(=O)c3nc[n-]c3C(=O)[O-])c3ccccc3)C(=O)[NH+]12,"InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/p-2/t18?,21?,26-/m1/s1",668.1006301278201
Cn1nnnc1SCC(CS2)=C(C(=O)O)N([C@H]23)C(=O)[C@H]3NC(=O)[C@@H](c4ccc(O)cc4)NC(=O)c5c(=O)cc(C)[nH]c5,Cefpiramide,0.48,9.5,5.7,0.5,0.15,0.26,0.49,0.1,0.03,0.54,0.7,0.07,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)c[n-]1,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23H,9-10H2,1-2H3,(H5,26,27,28,34,35,36,37,39,40)/p-2/t17?,18?,23-/m1/s1",610.1063842038201
Nc1scc(n1)/C(=N/OC)C(=O)N[C@@H]2C(=O)N([C@@H]23)C(C([O-])=O)=C(CS3)C[n+](ccc4)c(c45)CCC5,Cefpirome,1.9,9.5,3.2,2.4,0.24,0.3,0.22,0.27,0.9,,0.5423,0.4458,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,"InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/t16?,20-/m1/s1",515.11658625609
c1cccc[n+]1CC(CS2)=C(C([O-])=O)N([C@H]23)C(=O)[C@H]3NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nc(N)sc4,Ceftazidime,2.4,8.7,3.2,2.1,0.31,0.3,0.21,0.26,0.79,,1.0,0.9451,CC(C)(ON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/t14?,18-/m1/s1",546.099139044
S1CC=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)/C(=N\OC)c3nc(N)sc3,Ceftizoxime,2.1,19.33,3.25,5.93,0.2,0.54,0.27,0.29,0.72,0.7,0.83,0.662,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/t8?,11-/m1/s1",383.0358105160001
Nc1scc(n1)/C(=N/OC)C(=O)N[C@@H]2C(=O)N([C@@H]23)C(C(=O)O)=C(CS3)CSc4nc(=O)c(=O)[nH]n4C,Ceftriaxone,0.26,20.0,3.95,0.19,0.09,1.0,0.25,0.11,0.052,0.071,0.7172,0.0487,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-1/t9?,15-/m1/s1",553.03878146391
O=C(N)OCC(CS1)=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)/C(=N\OC)c3occc3,Cefuroxime,2.2,,5.0,,0.15,,1.5,,0.36,,,,CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10?,14-/m1/s1",424.068884472
CC(C)C[C@@H](B(O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)c1nc(ccc1)-c2ccccc2,CEP-18770,0.29,3.17,,,0.87,18.1,,,,,,,CC(C)C[C@H](NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,"InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19?/m1/s1",413.21220139599995
S1CC(C)=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3,Cephalexin,3.9,24.2,,,0.21,0.85,,,0.85,,,,CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccccc3)[C@H]2SC1,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p+1/t10?,11?,15-/m1/s1",348.10125347609
S1CC(C)=C(C(=O)O)N([C@H]12)C(=O)[C@H]2NC(=O)[C@H](N)C3=CCC=CC3,Cephradine,3.3,21.7,,,0.21,1.1,,,0.95,,,,CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])C3=CCC=CC3)[C@H]2SC1,"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p+1/t10?,11?,15-/m1/s1",350.11690354009
Fc1ccc(cc1)-c2c(COC)c(C(C)C)nc(C(C)C)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,Cerivastatin,2.9,27.0,,,0.33,3.0,,,0.01,,,,COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)nc1=C(C)C,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,11,15,19-20,29-30H,10,12-14H2,1-5H3,(H,31,32)/p-1/t19-,20-/m1/s1",458.23482495590997
c1cc(Cl)cc(c1=2)=C(N(O)CC(\N2)=N\C)c3ccccc3,Chlordiazepoxide,0.37,7.8,,,0.25,1.3,,,0.056,0.15,,,C/[NH+]=C1/C[NH+](O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/p+2/b18-15-",301.09709265218004
CCC#CC[C@H](C)[C@H](O)C#C[C@@H]([C@H](O)C1)[C@H]([C@H]12)CC(\C2)=C\COCC(=O)O,Cicaprost,3.8,49.0,,14.3,0.08,1.0,,1.2,,,,,CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)[O-])C[C@H]2C[C@H]1O,"InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/p-1/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1",373.20204760790995
OP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O,Cidofovir,2.5,0.7,,3.5,0.49,2.0,,0.8,1.0,1.0,,,Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1,"InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1",277.04746889382005
C1CNCCN1c(c(F)c2)cc(c23)n(C4CC4)cc(c3=O)C(=O)O,Ciprofloxacin,8.3,27.0,18.0,4.7,2.1,4.6,3.1,1.8,0.7,0.79,0.8772,0.5505,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",331.13321965599994
Fc1ccc(cc1)C(OC2)(CCCN(C)C)c(c23)ccc(c3)C#N,Citalopram,4.3,82.0,14.0,40.0,12.0,21.0,10.0,10.0,0.2,0.26,0.4444,0.3989,C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1",325.17106796409
Nc1nc(Cl)nc(c12)n(cn2)[C@@H]3O[C@@H]([C@@H](O)C3)CO,Cladribine,14.0,25.3,,,7.7,4.5,,,0.79,,,,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1",285.06286692399993
Cc1ccc(nc1)S(=O)(=O)Nc2nc(-c3cc(ncc3)-c4n[nH]nn4)nc(OCCO)c2Oc5c(OC)cccc5,Clazosentan,10.5,11.7,2.89,19.0,0.23,0.32,0.11,0.36,,,,,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[n-]n3)c2)nc1OCCO,"InChI=1S/C25H22N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H-,28,29,30,31,32,33,34)/q-1",576.1419240039103
Clc1cccc(c1Cl)C2C(=C(C)NC(C)=C2C(=O)OC)C(=O)OCOC(=O)CCC,Clevidipine,142.0,324.0,163.0,,0.58,0.44,0.21,,0.0038,,,,CCCC(=O)OCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,"InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3/p+1",456.09751926808997
O[C@@H]1[C@H](O)[C@@H](O)[C@@H](SC)O[C@@H]1[C@@H]([C@@H](Cl)C)NC(=O)[C@H]2N(C)C[C@@H](C2)CCC,Clindamycin,4.5,40.0,6.1,,0.79,1.4,0.86,,0.06,0.325,0.035,,CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)[NH+](C)C1,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9-,10+,11?,12+,13-,14+,15+,16+,18+/m0/s1",425.18714728809
c1cc(Cl)cc(c12)N(CCCN(C)C)c3c(CC2)cccc3,Clomipramine,8.2,,23.3,,13.0,,3.7,,0.029,,0.01,,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1",315.16225286809
C1CN(C)CCN1C(=c(c2=3)cccc2)Nc4c(N3)ccc(Cl)c4,Clozapine,2.5,77.5,,,1.6,8.68,,,0.055,,,,C[NH+]1CC[NH+](C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+2",328.14437719218
Clc1ccccc1C(=NCC(=O)N2)c(c23)cc([N+]([O-])=O)cc3,Clozepam,0.88,70.5,24.0,14.3,2.9,3.1,2.49,6.8,0.15,,0.18,0.1213,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",315.04106886
CCOC(=O)[C@H]([C@H](N1C)CC2)[C@H](C[C@@H]12)OC(=O)c3ccccc3,Cocaethylene,13.0,,42.2,,1.6,,2.68,,0.64,,,,CCOC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C,"InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/p+1/t13-,14+,15-,16?/m0/s1",318.16998466809
[C@@H]12N(C)[C@@H](CC1)C[C@@H]([C@@H]2C(=O)OC)OC(=O)c3ccccc3,Cocaine,32.0,253.0,48.7,,2.0,16.4,2.6,,0.12,0.78,0.7598,,COC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15?/m0/s1",304.15433460409
[C@@]123[C@@H]4[C@@H](O)C=C[C@H]2[C@H](N(C)CC3)Cc5c1c(O4)c(OC)cc5,Codeine,15.0,103.3,,,3.5,5.1,,,0.7,0.92,,,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1",300.15941998409
c1cc(OC)c(=O)cc([C@H](CC2)NC(=O)C)c1c(c23)c(OC)c(OC)c(c3)OC,Colchicine,2.1,34.3,,,6.1,31.4,,,0.61,0.72,,,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",399.16818752
ClCCN(CCCl)P1(=O)OCCCN1,Cyclophosphamide,1.1,11.1,20.0,,0.73,0.67,0.7,,0.87,,,,O=P1([NH+](CCCl)CCCl)[NH2+]CCCO1,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/p+2",262.03937261418
O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n2ccc(N)nc2=O,Cytarabine,41.67,,11.3,,0.67,,0.86,,,,,,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1",243.085520516
N[C@@H](C)Cc1ccccc1,d-Amphetamine,9.7,90.0,7.1,,6.1,6.6,2.7,,0.8,0.59,0.73,,C[C@H]([NH3+])Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1",136.11207586809
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Dapsone,0.48,5.2,,,0.83,1.6,,,0.25,,,,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",248.061948624
c1ccccc1C(C(=O)N)(c2ccccc2)[C@@H]3CCN(C3)CCc(cc4)cc(c45)CCO5,Darifecin,12.0,59.0,39.0,,2.6,7.0,6.8,,0.02,0.03,0.02,,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+](CCc2ccc3c(c2)CCO3)C1,"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/p+1/t25-/m1/s1",427.23800465209
OC[C@H]1O[C@H](C[C@@H]1O)n2c(=O)nc(N)nc2,Decitabine,130.0,7.9,8.6,,4.6,1.8,0.85,,1.0,1.0,1.0,,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,"InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1",228.085854864
O=C1C=CC=CC1=C2NC(=C3C(=O)C=CC=C3)NN2c4ccc(cc4)C(=O)O,Deferasirox,0.84,6.2,,,0.2,0.46,,,,0.8,,,O=C1C=CC=CC1=C1[NH2+]C(=C2C=CC=CC2=O)[NH+](c2ccc(C(=O)[O-])cc2)[NH2+]1,"InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,24H,23H2/p+2",375.12080886418
CNCCCN1c(cccc2)c2CCc(c13)cccc3,Desipramine,11.0,9.8,,,15.0,19.8,,,0.16,,,,C[NH2+]CCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1",267.18557515609
c1cc(Cl)cc(c12)C(=NCC(=O)N2)c3ccccc3,Desmethyldiazepam,0.12,59.2,,,0.45,3.03,,,0.03,0.212,,,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",270.05599065200005
C1=CC(=O)C=C([C@]12C)CC[C@@H]3[C@]2(F)[C@@H](O)C[C@@]4(C)[C@H]3C[C@@H](C)[C@]4(O)C(=O)CO,Dexamethasone,3.3,3.2,6.4,,0.94,1.1,1.04,,0.32,0.08,0.2622,,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",392.19990224799994
Clc1ccc(cc1Cl)C(=O)N[C@H](CCC(=O)O)C(=O)N(CCCCC)CCCOC,Dexloxiglumide,3.7,6.01,30.7,,0.18,0.98,0.34,,0.024,0.0093,0.021,,CCCCC[NH+](CCCOC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)",460.15317741999996
[nH]1cncc1[C@@H](C)c2c(C)c(C)ccc2,Dexmedetomidine,11.0,59.4,,,1.6,3.24,,,0.06,,,,Cc1cccc([C@H](C)c2cnc[n-]2)c1C,"InChI=1S/C13H15N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3/q-1/t11-/m0/s1",199.12407205991
O=C1CN(CC(=O)N1)[C@@H](C)CN2CC(=O)NC(=O)C2,Dexrazoxane,3.1,,11.5,,0.55,,0.72,,1.0,,0.94,,C[C@@H](C[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1,"InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+2/t7-/m0/s1",270.13170789618
c1cc(Cl)cc(c12)C(=NCC(=O)N2C)c3ccccc3,Diazepam,0.38,52.2,30.7,,1.0,11.6,,,0.023,0.1,,,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",284.07164071600005
Clc1cccc(Cl)c1Nc2c(CC(=O)O)cccc2,Diclofec,3.5,16.8,1.4,8.5,0.22,1.39,0.19,0.32,0.005,0.0056,0.0102,0.0042,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1",294.00940749990997
OC[C@@H]1CC[C@@H](O1)n(cn2)c(c23)[nH]cnc3=O,Didanosine,11.0,150.5,25.3,27.2,0.77,1.3,0.96,1.3,0.95,,1.0,,O=c1nc[n-]c2c1ncn2[C@H]1CC[C@@H](CO)O1,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/p-1/t6-,7+/m0/s1",235.08366379191
Fc(c1)c(F)cc(c12)cc3c(n2)c4n(C3)c(=O)c5c(c4)[C@@](O)(CC)CC(=O)OC5,Diflomotecan,8.42,23.0,21.5,,1.42,2.0,2.1,,0.1257,,,,CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,"InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1",398.107813432
Fc1ccc(c(F)c1)-c2cc(C(=O)O)c(O)cc2,Diflunisal,0.1,1.52,,,0.1,0.15,,,0.0016,0.014,,,O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1[O-],"InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/p-2",248.02959765182
OCC(O)Cn(cn1)c(c12)c(=O)n(C)c(=O)n2C,Diprophylline,4.8,24.7,,,0.42,1.04,,,,,,,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",254.101504928
n1ccccc1C(C(=O)N)(CCN(C(C)C)C(C)C)c2ccccc2,Disopyramide,0.9,34.0,9.87,,0.52,,1.27,,0.16,,,,CC(C)[NH+](CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/p+1",340.23833900009004
O=S(=O)(C)Nc1ccc(cc1)CCN(C)CCOc2ccc(cc2)NS(=O)(=O)C,Dofetilide,5.2,66.5,10.2,,3.3,2.28,3.03,,0.36,0.47,0.46,,C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1",442.14648941608993
N12C3CC(C(=O)C1)C[C@H]2CC(C3)OC(=O)c(c[nH]4)c(c45)cccc5,Dolasetron,180.0,72.0,27.0,77.0,2.0,26.0,,,,,0.5,0.5,O=C(OC1CC2CC3C[C@@H](C1)[NH+]2CC3=O)c1c[nH]c2ccccc12,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/p+1/t11?,12-,13?,14?/m0/s1",325.15466895209
O[C@H](C)[C@H]1C(=O)N([C@@H]12)C(C([O-])=O)=C([C@@H]2C)S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N,Doripenem,3.26,35.7,4.7,7.7,0.23,0.27,0.26,0.3,0.92,0.65,0.9,0.94,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,"InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/p+1/t6-,7-,8+,9+,10?,11-/m1/s1",421.12100294009
c1cccc(c12)OC(CO2)C(=O)N3CCN(CC3)c(nc4N)nc(c45)cc(OC)c(c5)OC,Doxazosin,1.6,30.0,13.0,,1.3,3.0,5.0,,0.017,0.03,0.0653,,COc1cc2nc(N3CC[NH+](C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/p+1",452.19284535209
O[C@@H]1[C@H](C)O[C@H](C[C@@H]1N)O[C@@H](C[C@@](O)(C2)C(=O)CO)c(c23)c(O)c4c(c3O)C(=O)c5c(C4=O)c(OC)ccc5,Doxorubicin,15.0,32.4,7.926333333,,22.0,5.5,31.55,,0.28,,,,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p-1/t10-,13-,15-,17-,22+,27-/m0/s1",542.1667842959099
C1C[NH2+]CCN1c(c(F)c2)nc(c23)n(CC)cc(c3=O)C([O-])=O,Enoxacin,5.4,42.7,,,2.0,1.8,,,0.8,0.65,,,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21,"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",320.12846862400005
[nH]1cnc(c12)n(CCC)c(=O)[nH]c2=O,Enprofylline,4.0,12.0,2.4,,0.63,0.27,0.64,,0.55,0.19,0.61,,CCCn1c(=O)[n-]c(=O)c2[n-]cnc21,"InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H2,9,10,11,13,14)/p-2",192.06582265582
CCN(CC)C(=O)/C(C#N)=C/c1cc([N+]([O-])=O)c(O)c(O)c1,Entacapone,12.0,10.8,,,0.27,0.24,,,0.02,,,,CC[NH+](CC)C(=O)/C(C#N)=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5+",304.09389412790995
O[C@H]1[C@H](C)O[C@H](C[C@@H]1N)O[C@@H](C[C@@](O)(C2)C(=O)CO)c(c23)c(O)c4c(c3O)C(=O)c5c(C4=O)c(OC)ccc5,Epirubicin,20.0,25.9,,,45.0,0.17,71.9,,0.25,,0.8078,,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p-1/t10-,13-,15-,17-,22-,27-/m0/s1",542.1667842959099
CCC#CC[C@H](C)[C@H](O)C#C[C@@H]([C@H](O)C1)[C@H]([C@H]12)CC(\C2)=C\COCCCC(=O)O,Eptaloprost,66.2,170.0,,63.1,2.4,1.5,,1.6,,,,,CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCCCC(=O)[O-])C[C@H]2C[C@H]1O,"InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/p-1/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1",401.23334773590994
O[C@H](C)[C@H]1C(=O)N([C@@H]12)C(C(=O)O)=C([C@@H]2C)S[C@H]3C[C@H](NC3)C(=O)Nc4cc(C(=O)O)ccc4,Ertapenem,0.45,10.0,,0.47,0.12,0.34,,0.17,0.1,,,,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+]C(C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,"InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14?,15?,16-/m1/s1",475.14132114
CC(C)NCC(O)COc1ccc(cc1)CCC(=O)OC,Esmolol,290.0,,1500.0,,1.2,,3.4,,0.59,0.71,0.62,,COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,"InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1",296.18563473209
O[C@H]1CC[C@H]([C@@]12C)[C@H]3[C@H](CC2)c4c(CC3)cc(O)cc4,Estradiol,30.0,69.0,,,1.2,5.9,,,0.016,0.053,,,C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/p-1/t14-,15-,16+,17+,18+/m1/s1",271.17035355591
ClCCN(CCCl)C(=O)Oc(cc1)cc(CC2)c1[C@@H](CC3)[C@@H]2[C@@H]([C@]34C)CC[C@@H]4OP(=O)(O)O,Estramustine phosphate,0.94,,2.0,,0.12,,0.16,,,,,,C[C@]12CC[C@@H]3c4ccc(OC(=O)[NH+](CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],"InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/p-1/t18-,19-,20+,21+,23+/m1/s1",518.1271532819098
OC[C@H](CC)NCCN[C@@H](CC)CO,Ethambutol,10.0,,13.0,,1.7,,3.8,,0.18,,,,CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/t9-,10-/m0/s1",206.19833091217998
C#C[C@]1(O)CC[C@H]([C@@]12C)[C@H]3[C@H](CC2)c4c(CC3)cc(O)cc4,Ethinylestradiol,7.0,55.0,25.0,36.0,4.3,5.7,17.0,7.2,0.014,0.0088,,0.0099,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/p-1/t16-,17-,18+,19+,20+/m1/s1",295.17035355591
OS(=O)(=O)O[C@@]1(C#C)CC[C@H]([C@@]12C)[C@H]3[C@H](CC2)c4c(CC3)cc(O)cc4,Ethinylestradiol-17-Sulfate,1.3,,,13.0,0.61,,,8.7,,,,,C#C[C@]1(OS(=O)(=O)[O-])CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,"InChI=1S/C20H24O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-2/t16-,17-,18+,19+,20+/m1/s1",374.11989196382
OS(=O)(=O)Oc(cc1)cc(CC2)c1[C@@H](CC3)[C@@H]2[C@@H]([C@]34C)CC[C@@]4(O)C#C,Ethinylestradiol-3-Sulfate,4.7,,,39.0,2.3,,,21.0,0.011,,,,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C,"InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1",375.12716841591003
CCOC(=O)c1cncn1C(C)c2ccccc2,Etomidate,13.0,93.0,17.0,,2.7,4.03,1.9,,0.23,0.191,0.2152,,CCOC(=O)c1cncn1C(C)c1ccccc1,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",244.121177752
C1O[C@@H](C)O[C@H]([C@@H]12)[C@H](O)[C@@H](O)[C@@H](O2)O[C@H]3[C@@H](COC4=O)[C@H]4[C@@H](c(c35)cc6c(c5)OCO6)c7cc(OC)c(O)c(c7)OC,Etoposide,0.5,23.0,13.0,1.5,0.18,0.58,1.4,0.16,0.12,0.43,0.63,0.0051,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1[O-],"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/p-1/t11-,15+,20-,21-,22?,24-,25-,26-,27-,29+/m1/s1",587.1770146319097
O=S(=O)(N)N=C(N)CCSCc1nc(sc1)N=C(N)N,Famotidine,6.6,22.0,8.6,15.0,1.2,0.8,0.79,2.1,0.84,0.47,0.72,0.13,NC(N)=[NH+]c1nc(CSCCC(N)=[NH+]S(N)(=O)=O)cs1,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/p+2",339.05948862417995
Clc1cccc(c1Cl)C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OC,Felodipine,11.0,61.0,33.0,,4.4,15.0,5.4,,0.0036,0.005,0.005,,CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/p+1",384.07638990009
Oc1cc(cc(c1)O)C(O)CNC(C)Cc2ccc(O)cc2,Fenoterol,29.0,64.0,,,1.2,1.1,,,0.53,0.95,,,CC(Cc1ccc([O-])cc1)[NH2+]CC(O)c1cc([O-])cc([O-])c1,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/p-2",301.13250524782
CSc1ccc(cc1)C(=O)c2[nH]c(=O)[nH]c2C,Fenoximone,29.0,,26.0,,1.8,,2.1,,0.3,,,,CSc1ccc(C(=O)c2[n-]c(=O)[n-]c2C)cc1,"InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,15,16)/p-2",246.04739571982
c1ccccc1N(C(=O)CC)C2CCN(CC2)CCc3ccccc3,Fentanyl,4.7,58.0,54.0,,0.89,3.8,4.7,,0.16,0.17,0.16,,CCC(=O)[NH+](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+2",338.23471642017995
CC(C)(C)NC(=O)[C@H]1CC[C@H]([C@@]12C)[C@H]3[C@H](CC2)[C@]4(C)[C@@H](CC3)NC(=O)C=C4,Fisteride,2.4,,2.1,,1.1,,0.36,,0.095,,0.18,,CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17?,18+,22-,23+/m0/s1",372.277678392
FC(F)(F)COc1cc(c(cc1)OCC(F)(F)F)C(=O)NCC2NCCCC2,Flecainide,4.9,34.0,24.0,,6.1,6.9,1.1,,0.52,0.41,0.3,,O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1",415.14508827209
CN1CCN(CC1)c(c(F)c2)c(F)c(c23)n(CCF)cc(c3=O)C(=O)O,Fleroxacin,2.4,5.8,1.6,4.0,1.6,1.3,1.3,1.2,0.73,0.49,0.51,0.6072,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,"InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",369.130026096
c1ncnn1CC(O)(c(c(F)c2)ccc2F)Cn3ncnc3,Flucozole,0.31,4.2,0.65,,0.75,0.97,0.7,,0.89,0.9,0.89,,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",306.10406544399996
Fc1cnc(=O)[nH]c1N,Flucytosine,2.0,,2.4,,0.68,,0.64,,1.0,,,,Nc1[n-]c(=O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/p-1",128.02656351591
c1cc(F)cc(c12)C(=O)N(C)Cc3n2cnc3C(=O)OCC,Flumazenil,16.0,147.0,16.0,,0.8,1.3,1.0,,0.58,,0.6848,,CCOC(=O)c1ncn2c1C[NH+](C)C(=O)c1cc(F)ccc1-2,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3/p+1",304.10919598009
Fc1ccccc1C(=NCC(=O)N2C)c(c23)cc([N+]([O-])=O)cc3,Flunitrazepam,1.4,80.0,78.0,,1.9,3.8,3.4,,0.17,0.15,0.1723,,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",313.086269464
c1cccc(S2)c1N(c(c23)cc(C(F)(F)F)cc3)CCCN4CCN(CC4)CCO,Fluphezine,9.7,,15.4,,2.9,,5.5,,0.04,,,,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+2",439.18942101617995
OP(=O)(O)C(=O)O,Foscarnet,2.1,,3.62,,0.5,,0.65,,0.85,,,,O=C([O-])P(=O)(O)O,"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-1",124.96453337391
OP(=O)(O)[C@H]1O[C@H]1C,Fosfomycin,2.0,,6.9,,0.32,,0.77,,1.0,,1.0,,C[C@@H]1O[C@@H]1P(=O)([O-])[O-],"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1",135.99364242982
O=S(=O)(N)c1cc(C(=O)O)c(cc1Cl)NCc2occc2,Furosemide,1.6,7.0,19.6,3.4,0.12,0.12,0.69,0.1,0.012,0.1,0.12,0.0289,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1",329.00044367991
OC(=O)CC1(CN)CCCCC1,Gabapentin,1.7,9.1,2.3,2.3,0.71,1.1,0.16,0.65,0.97,0.02,,0.02,[NH3+]CC1(CC(=O)[O-])CCCCC1,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",171.125928784
C1=C[C@H](O)C[C@@H]([C@@]123)Oc4c2c(CN(C)CC3)ccc4OC,Galanthamine,5.6,31.7,12.3,,2.3,5.2,2.78,,0.83,0.75,0.9805,,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1",288.15941998409
C1N[C@H](C)c(c12)ccc(c2)-c(cc3)c(OC(F)F)c(c34)n(C5CC5)cc(c4=O)C(=O)O,Garenoxacin,1.23,12.1,2.43,3.39,1.0,0.9,1.29,0.96,0.25,0.13,0.23,0.19,C[C@H]1[NH2+]Cc2cc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)ccc21,"InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1",426.13911356
CC1[NH2+]CCN(C1)c(c(F)c2)c(OC)c(c23)n(cc(c3=O)C([O-])=O)C4CC4,Gatifloxacin,2.8,19.3,4.2,10.2,1.7,2.5,2.11,1.85,0.8,0.75,0.84,0.83,COc1c(N2CC[NH2+]C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)",375.15943440399997
Clc(c1)cc(Cl)c(c12)c(c([nH]2)C([O-])=O)/C=C/C(=O)Nc3ccccc3,Gavestinel,0.09,1.2,2.1,4.4,0.12,0.3,0.2,0.32,0.002,0.03,0.1,0.03,O=C(/C=C/c1c(C(=O)[O-])[n-]c2cc(Cl)cc(Cl)c12)Nc1ccccc1,"InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9H,(H3,21,22,23,24,25)/p-2",372.00794469982003
FC1(F)[C@H](O)[C@@H](CO)O[C@H]1n2ccc(N)nc2=O,Gemcitabine,32.0,5.0,10.76,177.0,1.5,1.0,1.41,5.5,1.0,0.93,0.7655,,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",263.071762272
OC1(C)C(NC)C(O)C(OC1)OC2C(O)C(C(N)CC2N)OC3OC(C(C)NC)CCC3N,Gentamicin,1.0,7.8,2.1,,0.33,0.33,0.33,,1.0,,,,C[NH2+]C(C)C1CCC([NH3+])C(OC2C([NH3+])CC([NH3+])C(OC3OCC(C)(O)C([NH2+]C)C3O)C2O)O1,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5",482.35263097644986
O[C@H]1C(=O)O[C@H]2O[C@]([C@]34[C@@]125)([C@]6(O)[C@H](C3)OC(=O)[C@H]6C)C(=O)O[C@@H]4C[C@H]5C(C)(C)C,Ginkgolide A,2.3,65.0,,,0.62,4.3,,,,,,,CC1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36C(O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7?,8-,9+,10-,11?,15-,17+,18-,19+,20+/m0/s1",408.1420323479999
O[C@H]1C(=O)O[C@H]2O[C@]([C@]34[C@@]125)([C@]6(O)[C@H]([C@@H]3O)OC(=O)[C@H]6C)C(=O)O[C@@H]4C[C@H]5C(C)(C)C,Ginkgolide B,2.3,60.0,,,0.91,3.5,,,,,,,CC1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36C(O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6?,7-,8+,9-,10?,11-,15-,17-,18-,19+,20+/m0/s1",424.13694696799985
C1CCCCC1NC(=O)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3ncc(C)nc3,Glipizide,0.56,1.0,,,0.16,0.3,,,0.02,,,,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+]C3CCCCC3)cc2)cn1,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H3,22,25,26,27,28)",445.178375344
[C@H]12CCCC(N1C)CC(C2)NC(=O)c(nn3C)c(c34)cccc4,Granisetron,9.1,824.0,,,3.7,16.7,,,0.35,,,,Cn1nc(C(=O)NC2CC3CCC[C@H](C2)[NH+]3C)c2ccccc21,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12?,13-,14?/m1/s1",313.20228784009
Clc1ccc(cc1)C2(O)CCN(CC2)CCCC(=O)c3ccc(F)cc3,Haloperidol,7.8,86.2,32.9,7.8,17.0,10.4,37.0,3.7,0.08,0.24,,,O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,"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/p+1",376.14741132809
O=C1N(C)C(=O)NC(=O)C1(C)C2=CCCCC2,Hexobarbital,3.4,40.6,,,1.1,2.5,,,0.53,,,,CN1C(=O)[N-]C(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/p-1",235.10881591991
c1nnc(NN)c(c12)cccc2,Hydralazine,85.0,139.0,,,1.5,2.76,,,0.12,,0.29,,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",160.074896256
[C@@]123[C@@H]4C(=O)CC[C@H]2[C@H](N(C)CC3)Cc5c1c(O4)c(O)cc5,Hydromorphone,28.0,,71.0,,4.3,,5.8,,0.86,,,,C[NH+]1CC[C@]23c4c5ccc([O-])c4OC2C(=O)CC[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16?,17-/m0/s1",285.136493468
Clc(c1)ccc(c12)c(ccn2)NC(C)CCCN(CC)CCO,Hydroxychloroquine,11.0,28.2,,,700.0,14.6,,,0.57,0.62,,,CC[NH+](CCO)CCCC(C)[NH2+]c1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2",337.19099303618
OC(=O)C(C)c1ccc(cc1)CC(C)C,Ibuprofen,0.82,4.8,0.49,,0.15,0.55,0.16,,0.006,0.055,0.04,,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1",205.12340336391
O[C@@H]1[C@H](C)O[C@H](C[C@@H]1N)O[C@@H](C[C@@](O)(C2)C(=O)C)c(c23)c(O)c4c(c3O)C(=O)c5c(C4=O)cccc5,Idarubicin,24.0,78.5,,,38.0,36.5,34.5,,0.076,,,,CC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/p-1/t10-,15-,16-,17-,21+,26-/m0/s1",496.1613049919099
N1CCN=C1C(CO2)Oc(c23)cccc3,Idazoxan,10.0,71.2,,,3.3,3.1,,,,,,,c1ccc2c(c1)OCC(C1=[NH+]CCN1)O2,"InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/p+1",205.09715407609
OC(=O)CCc1ccccc1C[C@@H]([C@@H](O2)CC3)[C@@H]([C@H]23)c4occ(n4)C(=O)NCCCCC,Ifetroban,6.4,87.5,65.0,19.1,4.4,2.8,11.0,5.5,,,,,CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1,"InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/p-1/t18-,20-,21+,23-/m0/s1",439.22384567191
CC#CCC(C)[C@H](O)/C=C/[C@@H]([C@H](O)C1)[C@H]([C@H]12)CC(\C2)=C\CCCC(=O)O,Iloprost,16.0,32.4,67.2,,0.37,0.79,0.93,,0.4,,,,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])C[C@H]2C[C@H]1O,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/p-1/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1",359.22278305190997
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cc(c(C)cc3)Nc4nc(ccn4)-c5cccnc5,Imatinib,3.3,19.9,39.0,12.0,3.9,3.1,7.95,5.9,0.05,0.055,0.19,0.112,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/p+2",495.2735615161801
N/C=N/CCSC(C1)=C(C(=O)O)N([C@H]12)C(=O)[C@@H]2[C@H](O)C,Imipenem,3.0,14.5,4.3,5.7,0.24,0.24,32.0,0.28,0.86,1.0,1.0,0.975,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SCC/[NH+]=C/N)C[C@H]12,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/p+1/t6-,7-,9?/m1/s1",300.10125347609
CN(C)CCCN1c(cccc2)c2CCc(c13)cccc3,Imipramine,13.0,92.52,,,12.0,19.9,,,0.075,0.106,0.053,0.03,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1",281.20122522009
c1ccncc1CN2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]([C@H](O)C4)c(c45)cccc5,Indivir,18.0,89.0,15.0,35.7,0.82,2.2,0.73,1.45,0.36,0.065,0.1183,0.3,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1C[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+2/t28?,29-,31?,32+,33-/m0/s1",615.37735788818
C1CCCCC1C[C@@H](NCC(=O)O)C(=O)N2[C@@H](CCCC2)C(=O)NCCCN=C(N)N,Inogatran,6.1,83.0,9.0,26.0,0.26,0.77,0.31,0.53,,0.76,0.76,0.76,NC(N)=[NH+]CCCNC(=O)C1CCCC[NH+]1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],"InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/p+2",440.31000660018
I[C@@H]1[C@H](C)O[C@H](C[C@@H]1N)O[C@@H](C[C@@](O)(C2)C(=O)CO)c(c23)c(O)c4c(c3O)C(=O)c5c(C4=O)c(OC)ccc5,Iododoxorubicin,140.0,36.6,6.5,43.3,53.6,14.0,2.6,14.0,,,,,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](I)[C@H](C)O1,"InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p-1/t10-,13-,15-,17-,22+,27-/m0/s1",652.0685176439099
CC(C)[N+](C12)(C)C(CC1)CC(C2)OC(=O)C(CO)c3ccccc3,Ipratropium,31.4,90.0,41.6,,5.1,7.5,9.8,,0.9544,0.73,0.8008,,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1",332.22202024009
C1CCCCN1C2CCN(CC2)C(=O)Oc(cc3)cc(c34)c(CC)c5c(n4)c6n(C5)c(=O)c7c(c6)[C@@](O)(CC)C(=O)OC7,Irinotecan,7.0,55.7,3.9,13.3,3.5,4.3,1.01,2.5,0.51,,0.1754,0.1974,CCc1c2c(nc3ccc(OC(=O)[NH+]4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+2/t33-/m0/s1",588.2936878401799
[O-][N+](=O)O[C@@H]1CO[C@@H]([C@@H]12)[C@H](CO2)O[N+]([O-])=O,Isosorbide Dinitrate,31.0,122.0,180.0,58.8,1.9,2.6,3.0,1.7,0.72,,,,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1",236.02806521600002
O[C@H]1CO[C@@H]([C@@H]12)[C@@H](CO2)O[N+]([O-])=O,Isosorbide-5-Mononitrate,2.0,2.5,6.9,,0.7,,0.82,,1.0,,,,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1",191.042987008
c1ncnn1C[C@@]2(c(c(Cl)c3)ccc3Cl)O[C@H](CO2)COc4ccc(cc4)N5CCN(CC5)c6ccc(cc6)-n7c(=O)n(nc7)C(C)C([2H])([2H])C([2H])([2H])[2H],Itracozole,5.1,9.16,,,7.4,5.07,,,0.002,0.9,,,[2H]C([2H])([2H])C([2H])([2H])C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2",709.2706907860002
Clc1ccccc1C2(NC)CCCCC2=O,Ketamine,19.0,114.7,32.2,,2.9,3.68,2.5,,0.47,0.53,0.47,,C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/p+1",238.09931826409
Fc1ccc(cc1)C(=O)C2CCN(CC2)CCn(c(=O)[nH]3)c(=O)c(c34)cccc4,Ketanserin,6.7,3.8,24.7,,3.9,0.67,4.7,,0.055,0.01,0.0948,,O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[n-]c3ccccc3c2=O)CC1,"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,28,29)",395.16451978399994
OC(=O)C(C)c1cc(ccc1)C(=O)c2ccccc2,Ketoprofen,1.6,1.67,,,0.13,1.19,,,0.008,0.05,0.024,0.014,CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1",253.08701785591
OC(=O)C1CCn(c12)c(cc2)C(=O)c3ccccc3,Ketorolac,0.35,3.6,1.25,,0.11,,0.33,,0.0068,,,,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1",254.08226682391
c1cccc(c12)CC[C@@H](NC(=O)CC(N)(C)C)C(=O)N2Cc3ccc(cc3)-c4c(cccc4)-c5n[nH]nn5,L-692429,3.05,2.7,19.3,5.7,0.2,0.15,0.34,0.16,,0.02,0.86,0.06,CC(C)([NH3+])CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O,"InChI=1S/C29H31N7O2/c1-29(2,30)17-26(37)31-24-16-15-21-7-3-6-10-25(21)36(28(24)38)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-32-34-35-33-27/h3-14,24H,15-18,30H2,1-2H3,(H2,31,32,33,34,35,37)",509.2539232320001
c1ccccc1C(C[C@H](C)N(C)C)([C@H](CC)OC(=O)C)c2ccccc2,L-Acetylmethadol,5.4,,28.0,,8.3,,5.9,,0.2,,,,CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1",354.24275568408996
OC(=O)COC1CCN(CC1)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c3ccc(cc3)/C(N)=N/[H],Lamifiban,1.9,9.5,7.0,2.6,0.29,0.24,0.75,0.29,0.94,,,,[H]/[NH+]=C(\N)c1ccc(C(=O)NC(Cc2ccc([O-])cc2)C(=O)[NH+]2CCC(OCC(=O)[O-])CC2)cc1,"InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)",468.20088461599994
OC[C@H]1SC[C@H](O1)n2ccc(N)nc2=O,Lamivudine,4.8,72.0,22.0,12.6,1.3,,0.87,1.2,0.94,,,,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1",229.052112212
N[C@H](C)Cc1ccccc1,l-Amphetamine,,66.0,,,,4.3,,,,,,,C[C@@H]([NH3+])Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m1/s1",136.11207586809
[C@@]123[C@@H]4[C@@H](O)CC[C@@]2(O)[C@H](N(CC3)CC5CCC5)Cc6c1c(O4)c(O)cc6,lbuphine,22.0,110.7,,,4.6,11.0,,,0.5,,,,[O-]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1",357.194008344
N#Cc1ccc(cc1)C(n2ncnc2)c3ccc(C#N)cc3,Letrozole,0.57,0.66,,,1.9,2.02,,,0.41,,,,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,"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",285.101445352
Fc1ccc(cc1)C2(C#N)CCC(CC2)N(C[C@H]3C)CC[C@]3(C(=O)O)c4ccccc4,Levocabastine,0.43,27.0,,,1.17,1.36,,,0.453,0.46,,,C[C@@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1,"InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1",420.22130638799996
Oc1ccc(cc1O)C[C@H](N)C(=O)O,Levodopa,23.0,109.0,23.7,,1.7,,0.76,,0.76,,,,[NH3+]C(Cc1ccc([O-])c([O-])c1)C(=O)[O-],"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/p-2",195.05425492782
C#C[C@]1(O)CC[C@H]([C@@]12CC)[C@H]3[C@H](CC2)[C@@H]4C(CC3)=CC(=O)CC4,Levonorgestrel,1.8,1.3,,,1.5,0.74,,,0.025,,,,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,"InChI=1S/C21H28O2/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/h2,5,16-19,23H,3,6-13H2,1H3/t16?,17-,18-,19+,20+,21+/m1/s1",312.208930136
C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NN=C(C#N)C#N,Levosimendan,3.8,,3.37,,0.24,,0.22,,0.02,,,,CC1CC(=O)[N-]N=C1c1ccc(NN=C(C#N)C#N)cc1,"InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9H,6H2,1H3,(H2,17,19,20,21)/p-1",279.09998255191005
CCN(CC)CC(=O)Nc1c(C)cccc1C,Lidocaine,16.0,46.7,37.0,66.0,1.8,2.52,2.1,0.98,0.33,0.43,,0.392,CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1",235.18048977608998
CC(C)N1CCC(CC1)N(c2ccc(Cl)cc2)C(=O)Cc3ccccc3,Lorcainide,16.0,103.0,,,6.6,15.7,,,0.15,0.26,,,CC(C)[NH+]1CCC([NH+](C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+2",372.19574406818
[C@@]123[C@@H]4C(=O)CC[C@@]2(O)[C@H](N(CC3)CC5CC5)Cc6c1c(O4)c(O)cc6,ltrexone,57.0,,90.0,54.5,7.6,,11.0,7.59,0.79,,,,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)C1O5,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18?,19+,20-/m1/s1",341.162708216
c1cccc(c12)sc(n2)N(C)C3CCN(CC3)C[C@H](O)COc4cc(F)c(F)cc4,Lubeluzole,1.7,25.0,41.6,,2.6,4.24,1.47,,0.003,0.008,,,C[NH+](c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/p+2/t16-/m0/s1",435.17810738417995
FC1(F)CCC(CC1)C(=O)N[C@H](c2ccccc2)CCN([C@@H]34)[C@H](CC3)CC(C4)n5c(C(C)C)nnc5C,Maraviroc,9.4,74.0,21.0,,2.3,2.53,2.32,,0.25,0.49,0.36,,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,"InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/p+1/t23-,24+,25?,26-/m0/s1",514.33519382409
Clc1cc(c(cc1)OC)[C@](F)(C(=O)N2)c(c23)ccc(c3)C(F)(F)F,Maxipost,15.0,43.0,3.5,,10.0,6.3,4.06,,0.0038,,0.0067,,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,"InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1",359.03361911999997
CC(C)Oc1ccccc1N2CCN(CC2)Cc3cc(ccc3)C(=O)N4CCCCC4,Mazapertine,6.17,39.2,,,1.54,1.73,,,0.011,0.03,,,CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)[NH+]3CCCCC3)c2)CC1,"InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3/p+2",423.28748026418003
c1ccccc1C(=O)c(cc2)cc(c23)[nH]c(n3)NC(=O)OC,Mebendazole,15.0,9.8,,,1.2,2.6,,,0.086,,,,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[n-]1,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,20,21)/p-1",294.08841482391006
C1CCCCC1[C@@H](NCC(=O)O)C(=O)N2[C@@H](CC2)C(=O)NCc3ccc(cc3)/C(N)=N/[H],Melagatran,1.9,16.9,7.0,,0.23,0.39,0.36,,0.93,0.9,0.89,,[H]/[NH+]=C(\N)c1ccc(CNC(=O)C2CC[NH+]2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,"InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/p+2",431.2521573761799
c1cccc(c12)S(=O)(=O)N(C)C(=C2O)C(=O)Nc3sc(cn3)C,Meloxicam,0.12,0.25,0.17,,0.15,0.26,0.35,,0.003,0.004,0.03,,Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)[NH+]2C)s1,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,11H,1-2H3,(H,15,16,19)/p+1",352.04202434809
O[C@@H]1[C@H](C)O[C@H](C[C@@H]1N)O[C@@H]2[C@@H](O)C[C@@H](O[C@H]2C)O[C@@H](C[C@@](O)(C3)C(=O)CO)c(c34)c(O)c5c(c4O)C(=O)c6c(C5=O)cccc6,MEN-10755,2.5,10.8,18.3,,2.4,13.3,12.0,,,,,,C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c([O-])c5c(c([O-])c43)C(=O)c3ccccc3C5=O)C[C@@H]2O)C[C@H]([NH3+])[C@@H]1O,"InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/p-1/t12-,13-,17-,18-,19-,21-,22-,26+,31-,32-/m0/s1",642.21921379191
C1CN(C)CCC1(C(=O)OCC)c2ccccc2,Meperidine,4.9,245.0,43.0,,2.3,9.2,2.4,,0.42,,,,CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1",248.16450536409
Oc1cccc(c1)C2(CC)CCCCN(C2)C,Meptazinol,28.0,58.4,,,3.3,4.4,,,0.73,,,,CCC1(c2cccc([O-])c2)CCCC[NH+](C)C1,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3",233.177964356
CN(C)C(=O)[C@H]1[NH2+]C[C@H](C1)SC([C@@H]2C)=C(C([O-])=O)N([C@H]23)C(=O)[C@@H]3[C@H](O)C,Meropenem,3.9,26.4,4.0,7.5,0.3,0.14,0.22,0.23,0.87,0.5,0.7258,0.6661,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+]C(C(=O)[NH+](C)C)C3)[C@H](C)[C@H]12,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/p+2/t7-,8-,9+,10?,11?,12-/m1/s1",385.16604480418005
COC(C)C(=O)N1CCN(CC1)c(nc2N)nc(c23)cc(OC)c(c3)OC,Metazosin,0.53,44.2,,,0.44,5.9,,,,,,,COc1cc2nc(N3CC[NH+](C(=O)C(C)OC)CC3)nc(N)c2cc1OC,"InChI=1S/C18H25N5O4/c1-11(25-2)17(24)22-5-7-23(8-6-22)18-20-13-10-15(27-4)14(26-3)9-12(13)16(19)21-18/h9-11H,5-8H2,1-4H3,(H2,19,20,21)/p+1",376.19793073209
CN(C)/C(=N\[H])N=C(N)N,Metformin,7.4,16.8,,,0.64,0.54,,,1.0,,,,[H]/[NH+]=C(/N=C([NH3+])[NH3+])N(C)C,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+3",132.12327470827
c1ccccc1C(C(=O)CC)(CC(C)N(C)C)c2ccccc2,Methadone,1.7,60.0,41.4,,4.4,8.28,7.6,,0.21,,,,CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1",310.21654093609
CN[C@@H](C)Cc1ccccc1,Methamphetamine,4.4,126.0,,,4.3,9.0,,,0.85,0.92,,,C[NH2+][C@@H](C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1",150.12772593209
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C)Cc(cn2)nc(c23)c(N)nc(n3)N,Methotrexate,2.1,10.5,0.587,,0.43,0.16,0.54,,0.37,0.68,,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2",452.1567628998199
c1ccccc1C(C(=O)OC)C2NCCCC2,Methylphenidate,0.55,53.0,,,2.2,3.0,,,0.85,,,,COC(=O)C(c1ccccc1)C1CCCC[NH2+]1,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1",234.14885530009
OCC(=O)[C@@]1(O)CC[C@H]([C@@]12C)[C@H]3[C@H]([C@@H](O)C2)[C@]4(C)C([C@H](C3)C)=CC(=O)C=C4,Methylprednisolone,6.1,62.1,,,1.2,1.4,,,0.23,,,,CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O,"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/h4,6,14-15,17,19,23,25,27H,5,7-11H2,1-3H3/t14-,15-,17-,19+,20-,21-,22-/m0/s1",374.2093240599999
Nc1cc(OC)c(cc1Cl)C(=O)NCCN(CC)CC,Metoclopramide,5.7,48.0,23.1,,3.2,3.3,1.1,,0.6,0.4257,,,CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1",300.14733107609
CC(C)NCC(O)COc1ccc(cc1)CCOC,Metoprolol,13.0,87.2,32.8,21.9,3.1,6.3,3.1,14.0,0.88,0.69,0.7562,0.8245,COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1",268.19072011209
OCCn1c(C)ncc1[N+]([O-])=O,Metronidazole,0.85,5.8,2.5,,0.4,1.2,0.1,,0.96,0.96,0.9832,,Cc1ncc([N+](=O)[O-])n1CCO,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",171.064391148
OC(=O)[C@@H](C(S1)(C)C)N([C@H]12)C(=O)[C@H]2NC(=O)[C@@H](c3ccccc3)NC(=O)N4CCN(C4=O)S(=O)(=O)C,Mezlocillin,2.1,50.0,,,0.09,0.3,,,0.7,0.65,,,CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)[NH+]3CC[NH+](S(C)(=O)=O)C3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],"InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p+2/t12?,13?,14?,17-/m1/s1",541.1290076641798
Fc(c1)ccc(c12)[C@H](C(C)C)[C@@](CC2)(OC(=O)COC)CCN(C)CCCc(n3)[nH]c(c34)cccc4,Mibefradil,4.0,94.0,18.4,,3.1,,9.7,,0.005,,,,COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[n-]2)CCc2cc(F)ccc2[C@@H]1C(C)C,"InChI=1S/C29H37FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3/q-1/p+1/t28-,29-/m0/s1",495.289720296
Fc1ccccc1C2=NCc(cnc3C)n3c(c24)ccc(Cl)c4,Midazolam,5.3,90.0,35.2,22.3,1.1,2.6,1.1,3.0,0.017,0.04,0.0223,0.1462,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",325.07820331600004
Oc1ccc(O)c(c12)C(=O)c3c(C2=O)c(NCCNCCO)ccc3NCCNCCO,Mitoxantrone,7.9,,10.0,,12.0,,26.6,,0.25,,,,O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,"InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2",444.200884616
[C@@]123[C@@H]4[C@@H](O)C=C[C@H]2[C@H](N(C)CC3)Cc5c1c(O4)c(O)cc5,Morphine,26.0,57.9,61.1,45.4,2.3,14.9,4.1,2.6,0.65,0.86,0.88,0.81,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",285.136493468
Cn1nnnc1SCC(CO2)=C(C(=O)O)N([C@H]23)C(=O)[C@@]3(OC)NC(=O)C(C(=O)O)c4ccc(O)cc4,Moxalactam,0.72,9.1,2.2,2.3,0.17,0.25,0.2,0.19,0.39,1.0,0.66,1.0,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc([O-])cc2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,"InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-2/t12?,18-,20+/m1/s1",518.0866943158201
N1CCC[C@H]([C@H]12)CN(C2)c(c(F)c3)c(OC)c(c34)n(C5CC5)cc(c4=O)C(=O)O,Moxifloxacin,2.4,42.5,3.7,11.5,1.4,3.6,2.7,4.9,0.6,0.63,0.71,0.62,COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1",401.17508446799997
Clc1nc(C)nc(OC)c1NC2=NCCN2,Moxonidine,11.0,50.1,,,1.8,3.2,,,0.93,,,,COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1,"InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/p+1",242.08031413608998
c1cc(F)cc(c12)CCC(O2)C(O)CNCC(O)C(O3)CCc(c34)cc(F)cc4,Nebivolol,14.0,49.0,,,11.0,6.2,,,0.02,0.015,,,OC(C[NH2+]CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1",406.18244117208997
Clc1cccc(c1)N2CCN(CC2)CCCn3nc(CC)n(c3=O)CCOc4ccccc4,Nefazodone,7.5,,26.0,,0.51,,3.24,,0.01,,,,CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1",470.23172939609
O[C@@H]1[C@@H](CO)O[C@H]([C@H]1O)n(cn2)c(c23)nc(N)nc3OC,Nelarabine,81.0,,,42.0,4.9,,,1.3,0.8,,,,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1",297.10731857999997
O[C@]1(C)[C@H](NC)[C@@H](O)[C@H](OC1)O[C@H]2[C@H](NCC)C[C@H](N)[C@H]([C@@H]2O)OC3OC(CN)=CCC3N,Netilmicin,0.55,,3.4,,0.07,,0.34,,1.0,,,,CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](OC2OC(C[NH3+])=CCC2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-/m0/s1",480.33698091244986
[O-][N+](=O)c1cccc(c1)C2C(=C(C)NC(C)=C2C(=O)OC)C(=O)OCCN(C)Cc3ccccc3,Nicardipine,11.0,163.0,37.0,27.0,1.0,1.9,2.39,1.23,0.01,0.084,0.062,0.06,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/p+2",481.22018855218
CN1CCC[C@H]1c2cccnc2,Nicotine,18.0,46.3,42.0,,2.6,2.77,3.3,,0.95,,,,C[NH+]1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1",163.12297490009
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c2c([N+]([O-])=O)cccc2,Nifedipine,7.3,5.9,12.3,,0.79,0.27,1.15,,0.044,0.035,,,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/p+1",347.12376274809003
[O-][N+](=O)c1cccc(c1)C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OCCOC,Nimodipine,15.0,19.6,18.0,33.0,1.1,5.5,3.0,3.62,0.016,0.03,0.03,0.095,COCCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3/p+1",419.18127762409
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c2c([N+]([O-])=O)cccc2,Nisoldipine,15.0,45.8,37.2,,5.5,0.89,4.1,,0.003,0.009,0.028,,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/p+1",389.17071294009
[O-][N+](=O)c1ccc(o1)/C=N/N2CC(=O)NC2=O,Nitrofurantoin,9.7,22.7,,,0.57,0.34,,,0.17,0.48,,,O=c1[n-]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-4H,(H2,10,13,14)/p-1/b9-3+",237.02654283991
C[NH+]1CCN(CC1)c2c(F)cc3c(=O)c(C([O-])=O)cn(c3c24)C(CO4)C,Ofloxacin,2.5,13.2,23.2,,1.6,1.42,1.3,,0.75,0.64,0.51,0.71,CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",361.14378433999997
OC1C(N(C)C)CC(C)OC1OC(C(C)CC23OC2)C(C)C(OC4OC(C)C(O)C(C4)OC)C(C)C(=O)OC(C)C(C)C(O)C(C3=O)C,Oleandomycin,9.1,51.0,12.0,,0.77,6.8,1.6,,0.3963,0.46,0.1297,,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC([NH+](C)C)C3O)C2C)OC(C)C1O,"InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1",688.4266528440901
COc(cc1)cc(c12)[nH]c(n2)S(=O)Cc3ncc(C)c(OC)c3C,Omeprazole,8.4,53.0,,,0.24,0.44,,,0.05,0.19,,,COc1ccc2nc([S+](O)Cc3ncc(C)c(OC)c3C)[n-]c2c1,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8,21H,9H2,1-4H3",345.11471246800005
CCC(CC)O[C@@H]1C=C(C([O-])=O)C[C@H]([NH3+])[C@H]1NC(=O)C,Oseltamivir acid,4.8,25.0,5.3,,0.37,1.3,0.56,,0.97,,0.3039,,CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O,"InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1",284.173607248
c1cc(Cl)cc(c12)C(=NC(O)C(=O)N2)c3ccccc3,Oxazepam,1.1,24.1,33.0,,0.59,2.0,,,0.04,0.09,,,O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,14,17,19H",286.050905272
[C@@]123[C@@H]4C(=O)CC[C@@]2(O)[C@H](N(C)CC3)Cc5c1c(O4)c(OC)cc5,Oxycodone,6.1,82.0,,,2.5,2.8,,,0.55,0.87,,,COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16?,17+,18-/m1/s1",316.15433460409
OC1=C(C(=O)N)C(=O)[C@@H](N(C)C)[C@@H]([C@@]12O)[C@@H](O)[C@H]3C(C2=O)=C(O)c4c([C@]3(O)C)cccc4O,Oxytetracycline,2.0,,1.47,,1.7,,1.01,,0.9,,,,C[NH+](C)C1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/p-2/t12-,13-,14?,17+,21-,22+/m1/s1",458.13362744381993
OP(=O)(O)C(O)(P([O-])(=O)O)CC[NH3+],Pamidronic acid,2.5,15.2,,,1.8,0.18,,,,,,,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],"InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-3",231.97924559573002
N/C(C)=[N+]1/C[C@H](CC1)SC(C2)=C(C([O-])=O)N([C@H]23)C(=O)[C@@H]3[C@H](O)C,Panipenem,2.6,27.7,4.85,6.52,0.19,0.2,0.21,0.3,,0.95,0.95,0.93,CC(=[NH2+])N1CC[C@H](SC2=C(C(=O)[O-])[NH+]3C(=O)C([C@@H](C)O)[C@H]3C2)C1,"InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/p+1/t7-,9+,10-,12?/m1/s1",340.13255360408994
COc1c(OC)ccnc1CS(=O)c(n2)[nH]c(c23)cc(cc3)OC(F)F,Pantoprazole,2.2,8.5,,,0.17,0.35,,,0.02,,,,COc1ccnc(C[S+](O)c2nc3ccc(OC(F)F)cc3[n-]2)c1OC,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,22H,8H2,1-2H3",383.0751334
COc(c1)c(OC)cc(c12)c(ncc2)Cc3cc(OC)c(OC)cc3,Papaverine,11.0,,21.8,,0.95,,3.01,,0.073,0.09,0.1,,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",339.147058152
CN1CCN(CC1)c(c(F)c2)cc(c23)n(CC)cc(c3=O)C(=O)O,Pefloxacin,2.0,28.47,7.89,11.03,1.5,2.79,1.07,0.65,0.75,0.28,0.19,0.21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",333.14886972
[H]/N=C(\N)c1ccc(cc1)OCCCCCOc2ccc(cc2)/C(N)=N/[H],Pentamidine,74.0,111.5,60.6,,53.0,10.1,6.6,,0.2386,0.4,0.2659,,[H]/[NH+]=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=[NH+]/[H])cc2)cc1,"InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2",342.20447891218004
Oc(c1)ccc(c1[C@@]23C)C[C@H]([C@@H]2C)N(CC3)CC=C(C)C,Pentazocine,23.0,,,56.6,3.4,,,9.62,0.39,,,,CC(C)=CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1",285.209264484
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,Pentobarbital,0.47,8.4,1.3,,0.91,1.64,1.06,,0.39,0.5,,,CCCC(C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-2",224.11718953182
O=C(C)CCCCn(c(=O)n1C)c(=O)c(c12)n(cn2)C,Pentoxifylline,39.0,7.28,37.0,,1.8,0.1,1.01,,0.5109,0.76,0.4246,,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",278.13789043599996
CCOc1ccc(cc1)NC(=O)C,Phecetin,21.0,,15.7,,1.4,,0.89,,0.47,,,,CCOc1ccc(NC(C)=O)cc1,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",179.094628656
C1CCCCN1C2(CCCCC2)c3ccccc3,Phencyclidine,5.1,66.3,54.1,36.6,6.9,12.6,16.6,6.78,0.35,0.37,0.43,0.3143,c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1",244.20597625208998
O=C1NC(=O)NC(=O)C1(CC)c2ccccc2,Phenobarbital,0.06,0.8,0.1,,0.54,1.02,0.79,,0.49,0.64,0.54,,CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/p-2",230.07023933982
O=C1CC(C)C(=NN1)c(cc2)cc(c23)[nH]c(n3)-c4ccc(OC)cc4,Pimobendan,14.0,163.0,,,2.04,3.5,,,0.024,,,,COc1ccc(-c2nc3ccc(C4=N[N-]C(=O)CC4C)cc3[n-]2)cc1,"InChI=1S/C19H17N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H-,20,21,22,23,24)/q-1/p-1",332.12842291182005
CC(C)NCC(O)COc(ccc1)c(c12)cc[nH]2,Pindolol,7.7,48.3,89.2,,1.2,1.36,17.0,,0.58,0.57,0.5561,,CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1",249.15975433209
OC(=O)[C@@H](C(S1)(C)C)N([C@H]12)C(=O)[C@H]2NC(=O)[C@@H](c3ccccc3)NC(=O)N4CCN(C(=O)C4=O)CC,Piperacillin,4.0,17.7,6.6,7.2,0.27,0.39,0.24,0.26,0.5,0.61,0.84,0.95,CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p+2/t13?,14?,15?,20-/m1/s1",519.1776721081799
c1ccccc1C(O)(c2ncccc2)CCCN3[C@H](C)CCC[C@@H]3C,Pirmenol,1.8,62.0,8.3,4.92,1.4,2.6,2.1,0.87,0.13,0.49,0.4916,0.4199,C[C@@H]1CCC[C@H](C)[NH+]1CCCC(O)(c1ccccc1)c1ccccn1,"InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/p+1/t18-,19+,22?",339.24309003209004
CC[C@H](C)C(=O)O[C@@H](C[C@H](O)C=1)[C@@H](C12)[C@H]([C@@H](C)C=C2)CC[C@@H](O)C[C@@H](O)CC(=O)O,Pravastatin,14.0,36.0,,,0.46,0.19,,,0.5,0.33,,,CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13?,14-,16+,17+,18+,19-,20-,22-/m0/s1",423.2388270399099
o1cccc1C(=O)N2CCN(CC2)c(nc3N)nc(c34)cc(OC)c(c4)OC,Prazosin,4.7,68.8,14.1,,0.73,5.11,2.17,,0.06,0.19,0.2416,,COc1cc2nc(N3CC[NH+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC,"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/p+1",384.16663060409
OCC(=O)[C@@]1(O)CC[C@H]([C@@]12C)[C@H]3[C@H]([C@@H](O)C2)[C@]4(C)C(CC3)=CC(=O)C=C4,Prednisolone,2.9,98.7,,,0.86,1.74,,,0.25,0.32,,,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",360.1936739959999
OCC(=O)[C@@]1(O)CC[C@H]([C@@]12C)[C@H]3[C@H](C(=O)C2)[C@]4(C)C(CC3)=CC(=O)C=C4,Prednisone,2.5,154.7,24.9,9.8,0.57,1.3,2.3,1.7,0.27,0.41,0.5,0.2612,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18?,19-,20-,21-/m0/s1",358.1780239319999
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,Probenecid,0.25,,0.34,,0.13,,0.46,,0.13,,0.15,,CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",285.10347908800003
Nc1ccc(cc1)C(=O)NCCN(CC)CC,Procaimide,10.0,120.0,8.7,,2.2,4.86,1.95,,0.84,0.72,1.0,,CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1",236.17573874408998
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,Propafenone,16.0,28.1,27.9,,2.2,1.4,2.72,,0.038,0.09,0.09,,CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1",342.20637017609
CC(C)c1c(O)c(C(C)C)ccc1,Propofol,36.0,107.3,39.8,,4.7,1.37,2.46,,0.016,0.03,0.02,,CC(C)c1cccc(C(C)C)c1[O-],"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3/p-1",177.12848874391
CC(C)NCC(O)COc(ccc1)c(c12)cccc2,Propranolol,12.0,94.3,51.8,20.8,3.1,4.58,6.79,2.28,0.13,0.1,0.04,0.03,CC(C)[NH2+]CC(O)COc1cccc2ccccc12,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1",260.16450536409
c1cccc(c12)cc(cc2)S(=O)(=O)N[C@H](C(=O)N(C3CC3)CC(=O)O)CC(=O)NC[C@@H]4CCCN(C4)/C(N)=N/[H],psagatran,6.4,65.4,26.1,19.2,0.36,0.6,0.64,0.32,,0.33,0.52,,[H]/[NH+]=C(\N)N1CCC[C@@H](CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)[NH+](CC(=O)[O-])C2CC2)C1,"InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/p+1/t17-,22?/m0/s1",559.23333026009
Oc(c1)cc(O)c(c12)c(=O)c(O)c(o2)-c3cc(O)c(O)cc3,Quercetin,11.0,115.9,,,0.12,0.28,,,0.009,0.02,,,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-5",297.00627039955003
C=C[C@H]([C@@H]12)CN(CC1)[C@H](C2)[C@@H](O)c(ccn3)c(c34)cc(cc4)OC,Quinidine,4.0,18.63,3.58,22.4,2.9,5.28,4.26,1.51,0.26,0.32,0.12,0.2027,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19+,20-/m0/s1",325.19105446009
C=CC([C@@H]12)CN(CC1)C(C2)C(O)c(ccn3)c(c34)cc(cc4)OC,Quinine,1.9,87.92,8.11,,1.8,6.12,3.74,,0.3,0.36,0.0096,,C=CC1C[NH+]2CC[C@H]1CC2C(O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19?,20?/m0/s1",325.19105446009
c1cccc(c12)[nH]c(n2)S(=O)Cc3nccc(c3C)OCCCOC,Rabeprazole,4.0,82.4,86.0,,0.22,1.04,2.62,,0.037,0.073,0.0864,,COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[n-]2)c1C,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9,22H,5,10-12H2,1-2H3",359.13036253200005
CN(C)Cc1oc(cc1)CSCCN/C(NC)=C/[N+]([O-])=O,Ranitidine,9.6,31.9,11.6,,1.2,2.87,1.65,,0.95,1.0,0.8546,,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(C[NH+](C)C)o1,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/p+3/b13-9+",317.16309092027
c1cc(O)c(O)c(c12)c3c4c(ccc3)CCN(C)[C@@H]4C2,R-Apomorphine,40.0,196.0,,,1.6,2.7,,,0.057,0.1,,,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p-1/t13-/m1/s1",266.11865233191
CC(C)NCCCNC(=O)Nc1c(C)cccc1C,Recaim,4.5,82.0,13.0,26.7,1.4,3.2,1.2,3.0,0.86,0.88,0.7,0.69,Cc1cccc(C)c1NC(=O)NCCC[NH2+]C(C)C,"InChI=1S/C15H25N3O/c1-11(2)16-9-6-10-17-15(19)18-14-12(3)7-5-8-13(14)4/h5,7-8,11,16H,6,9-10H2,1-4H3,(H2,17,18,19)/p+1",264.20703887209
c1ccccc1N(C(=O)CC)C2(C(=O)OC)CCN(CC2)CCC(=O)OC,Remifentanil,37.0,,63.1,,0.4,,0.22,,0.3,,,,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1,"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1",377.20709844808994
c1ccccc1C[C@H](CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@H]([C@@H](O)[C@@H](O)C3CC3)CC4CCCCC4,Remikiren,11.6,119.0,24.7,20.0,0.77,4.4,1.52,1.7,0.0558,0.053,0.0802,0.1665,CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[n-]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,"InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H3,34,35,36,37,40,41)/p-1/t25?,27-,28?,29-,30+/m0/s1",629.3378298679102
COc1ccc(Br)c(OC)c1C(=O)NC[C@H]2N(CC)CCC2,Remoxipride,1.7,170.0,4.9,,0.65,4.5,1.6,,0.16,0.74,0.12,,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/p+1/t11-/m0/s1",371.09648114808994
c1cccc(c12)S(=O)(=O)N(C2=O)CCCCNC[C@H](O3)CCc(c34)cccc4,Repinotan,2.2,38.3,,,0.21,1.48,,,,0.054,,,O=C1c2ccccc2S(=O)(=O)[NH+]1CCCC[NH2+]C[C@H]1CCc2ccccc2O1,"InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/p+2/t17-/m1/s1",402.16023115217996
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2nc(nc2)C(=O)N,Ribavirin,5.2,43.0,,3.7,14.0,11.4,,29.4,1.0,0.95,,0.4973,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1",244.080769484
FC(F)(F)c1cccc(c1)/C(c2cccnc2)=N\OCCCCC(=O)O,Ridogrel,1.05,2.0,,,0.43,0.78,,,0.033,0.05,,,O=C([O-])CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1,"InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/p-1/b23-17+",365.11185061191
Fc(c1)ccc(c12)c(no2)C3CCN(CC3)CCc(c(n4)C)c(=O)n(c45)CCCC5,Risperidone,5.4,71.7,,,1.1,3.6,,,0.1,0.118,0.083,0.084,Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/p+1",411.21908077609
s1ccn(c12)c(=O)c(c(n2)C)CCN3CCC(CC3)=C(c4ccc(F)cc4)c5ccc(F)cc5,Ritanserin,0.51,26.7,,,1.41,8.0,,,0.008,0.015,,,Cc1nc2sccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,"InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3/p+1",478.17591631209
O[C@H](C)[C@H]1C(=O)N([C@@H]12)C(C(=O)O)=C(S2)COC(=O)N,Ritipenem,7.55,15.5,7.4,4.65,0.24,0.05,0.22,0.14,0.72,0.5,0.95,0.56,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)S[C@H]12,"InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5?,8-/m1/s1",288.04160710400004
CN(C)CCc(c[nH]1)c(c12)cc(cc2)Cn3ncnc3,Rizatriptan,16.0,79.0,40.0,,1.9,,2.5,,0.86,,,,C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,"InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/p+1",270.17132206009
Nc1scc(n1)/C(=N/O)C(=O)N[C@@H]2C(=O)N([C@@H]23)C(C(=O)O)=C(CS3)/C=C4/C(=O)N(CC4)CC(F)(F)F,Ro25-6833,0.38,0.95,2.7,0.77,0.11,0.15,0.18,0.12,0.043,0.025,0.16,0.05,Nc1nc(C(=NO)C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(C=C4CC[NH+](CC(F)(F)F)C4=O)CS[C@H]23)cs1,"InChI=1S/C19H17F3N6O6S2/c20-19(21,22)6-27-2-1-7(14(27)30)3-8-4-35-16-11(15(31)28(16)12(8)17(32)33)25-13(29)10(26-34)9-5-36-18(23)24-9/h3,5,11,16,34H,1-2,4,6H2,(H2,23,24)(H,25,29)(H,32,33)/p+1/t11?,16-/m1/s1",547.06758537609
[C@H]12CSSCC/C=C\[C@H](CC(=O)NC(C(=O)N1)C(C)C)OC(=O)C(C(C)C)NC(=O)C(\NC2=O)=C\C,Romidepsin,7.4,625.0,,27.9,1.2,63.8,,4.95,,,,,CCC1=NC(=O)C2CSSCC/C=C\[C@H](CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h7,9,13-15,17,19-20H,6,8,10-12H2,1-5H3,(H,26,32)(H,27,29)(H,28,30)/b9-7-,25-16?/t15-,17?,19?,20?/m1/s1",540.207626872
CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C,Ropivacaine,5.5,,30.0,,0.75,,1.42,,0.06,,,,CCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/p+1",275.21178990409
c1cccc(c12)n(C)c(=O)c(c2O)C(=O)N(C)c3ccccc3,Roquinimex,0.08,0.17,,,0.21,0.32,,,,,,,CN(C(=O)c1c([O-])c2ccccc2n(C)c1=O)c1ccccc1,"InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3/p-1",307.10881591991
O=C1NC(=O)SC1Cc2ccc(cc2)OCCN(C)c3ncccc3,Rosiglitazone,0.65,1.3,,,0.2,0.2,,,0.002,,,,CN(CCOc1ccc(Cc2sc(=O)[n-]c2O)cc1)c1ccccn1,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9H,10-12H2,1H3,(H2,20,22,23)/p-1",356.10743601591
c1cccc(c12)sc(n2)N(C)C3CCN(CC3)CC(O)COc4ccc(F)cc4,Sabeluzole,4.05,35.9,,,5.5,5.8,,,0.014,0.016,,,C[NH+](c1nc2ccccc2s1)C1CC[NH+](CC(O)COc2ccc(F)cc2)CC1,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3/p+2",417.1875291961799
C1CCC[C@H]([C@H]12)C[C@@H](C(=O)NC(C)(C)C)N(C2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c(cc4)nc(c45)cccc5,Saquivir,13.0,80.0,,,3.6,3.0,,,0.028,0.007,,,CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/p+1/t26-,27+,30-,31?,32?,33+/m0/s1",671.3915451520899
ClCCN(N=O)C(=O)NC(C)C(=O)N,SarCNU,9.0,,17.6,,0.76,,0.81,,,,,,CC(NC(=O)[NH+](CCCl)N=O)C(N)=O,"InChI=1S/C6H11ClN4O3/c1-4(5(8)12)9-6(13)11(10-14)3-2-7/h4H,2-3H2,1H3,(H2,8,12)(H,9,13)/p+1",223.05924434409
O[C@H](C)[C@H]1C(=O)N([C@@H]12)C(C(=O)O)=C(S2)SCCOC(=O)N,Sch34343,7.5,22.8,8.9,6.7,0.3,0.14,0.24,0.21,0.35,,,,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SCCOC(N)=O)S[C@H]12,"InChI=1S/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)/t4-,5?,8-/m1/s1",334.02932816799995
C#CCN(C)[C@H](C)Cc1ccccc1,Selegiline,20.0,,160.0,,1.9,,9.46,,0.13,0.31,,,C#CC[NH+](C)[C@H](C)Cc1ccccc1,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1",188.14337599609
O=S(=O)(C)Nc1ccc(cc1)C(=O)NCCN(CC)CC,Sematilide,3.7,25.6,9.0,,0.82,2.08,1.4,,0.96,0.91,0.95,,CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)/p+1",314.15328904808996
c1cccc(c12)/C(C(=O)N2)=C/c3[nH]c(C)cc3C,Semaxanib,14.0,45.0,52.0,27.7,0.98,1.6,1.4,1.63,0.008,0.007,,,C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,"InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16-18H,1H2,2H3",238.110613068
CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2)OCC)-c(nc3=O)[nH]c(c34)c(nn4C)CCC,Sildefil,9.1,48.0,12.0,,1.4,1.1,5.2,,0.04,0.05,0.14,,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)[NH+]4CC[NH+](C)CC4)ccc3OCC)[n-]c12,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/p+1",475.21220089209004
c1cccc(c12)C(=O)N(CO2)CCO[N+]([O-])=O,Sinitrodil,29.59,84.9,63.7,26.3,0.68,1.99,1.18,0.98,,,,,O=C1c2ccccc2OC[NH+]1CCO[N+](=O)[O-],"InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2/p+1",239.06624787209
FC(F)(F)c(nn1)n(c12)CCN(C2)C(=O)C[C@H](N)Cc3c(F)cc(F)c(F)c3,Sitagliptin,6.0,45.0,9.1,,2.8,8.1,3.3,,0.62,0.68,0.5561,,[NH3+][C@@H](CC(=O)[NH+]1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+2/t9-/m1/s1",409.13263232418
O=S(=O)(C)Nc1ccc(cc1)C(O)CNC(C)C,Sotalol,2.0,,14.7,,1.3,,,,0.62,,,,CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1",273.12673995209
C[C@@H]1CN(C[C@@H](N1)C)c(c(F)c2N)c(F)c(c23)n(C4CC4)cc(c3=O)C(=O)O,Sparfloxacin,2.7,19.6,,,3.9,3.5,,,0.55,0.5,,,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",392.165997004
OP(=O)(O)CC(=O)N[C@H](C(=O)O)CC(=O)O,Sparfosic Acid,1.22,17.4,4.1,2.3,0.33,1.1,0.29,0.2,,,,,O=C([O-])CC(NC(=O)CP(=O)([O-])[O-])C(=O)[O-],"InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-4",250.98529710164004
OC[C@@H]1C=C[C@@H](O1)n2cc(C)c(=O)[nH]c2=O,Stavudine,8.2,20.2,,9.4,0.67,1.09,,0.8,1.0,0.9,0.9,0.9,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[n-]c1=O,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1",223.07243041191
C1C(=O)N([C@@H]12)[C@@H](C(=O)O)C(C)(C)S2(=O)=O,Sulbactam,5.1,,3.56,,0.32,,0.34,,0.62,,,,CC1(C)C(C(=O)[O-])[NH+]2C(=O)C[C@H]2S1(=O)=O,"InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6?/m1/s1",233.035793452
Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2,Sulfadiazine,0.55,1.1,,0.64,0.29,0.34,,0.5,0.44,0.86,0.78,0.4629,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",250.05244656
c1ccccc1S(=O)CCC2C(=O)N(c3ccccc3)N(C2=O)c4ccccc4,Sulfinpyrazone,0.34,0.46,0.84,0.45,0.12,0.43,0.21,0.12,0.017,0.0031,0.0386,0.0185,O=c1c(CC[S+](O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,28H,16-17H2/p+1",405.1267399520901
Nc1ccc(cc1)S(=O)(=O)Nc2onc(C)c2C,Sulfisoxazole,0.3,0.65,1.38,,0.17,0.25,0.86,,0.079,0.056,0.6,,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,"InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3",267.067762276
CNS(=O)(=O)Cc(cc1)cc(c12)c(c[nH]2)CCN(C)C,Sumatriptan,19.0,28.0,13.9,,1.7,1.15,1.74,,0.83,0.85,0.86,,CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1",296.14272436409
Cc1cccnc1NS(=O)(=O)c2ccc(cc2)C#Cc3cc(C(=O)O)c(O)cc3,Susalimod,0.07,62.0,20.0,1.9,0.1,1.2,0.19,0.08,0.0019,0.0033,0.01,0.003,Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc([O-])c(C(=O)[O-])c2)cc1,"InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)/p-2",406.06343970781995
C1CCCCC1NC(=O)Nc2ccc(cc2)OCC(O)CNC(C)(C)C,Talinolol,4.9,47.5,,,3.3,4.5,,,0.39,,,,CC(C)(C)[NH2+]CC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,"InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/p+1",364.25946836809
COc1ccc(cc1S(=O)(=O)N)C[C@@H](C)NCCOc2c(OCC)cccc2,Tamsulosin,0.62,82.2,19.3,,0.21,3.25,1.74,,0.01,0.24,0.1,,CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1",409.17916944809
CC(C)(C)c1c(O)c(C(C)(C)C)cc(c1)C(=O)CCCC#C,Tebufelone,8.9,41.35,30.9,14.9,12.0,7.9,24.8,10.4,0.0007,,,,C#CCCCC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1,"InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3/p-1",299.20165368391
n1nn(C)c(=O)n(c12)cnc2C(=O)N,Temozolomide,3.6,9.8,,,0.5,0.92,,,,,,,Cn1nnc2c(C(N)=O)ncn2c1=O,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",194.055223432
OP(=O)(O)CO[C@H](C)Cn(cn1)c(c12)ncnc2N,Tenofovir,3.1,,5.9,16.2,0.83,,0.9,,0.93,,,,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-],"InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/p-2/t6-/m1/s1",285.06378765382
s1ccc(c12)S(=O)(=O)N(C)C(=C2O)C(=O)Nc3ncccc3,Tenoxicam,0.03,0.47,,,0.19,0.22,,,0.0085,0.03,,,C[NH+]1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,10H,1H3,(H,14,15,18)/p+1",338.0263742840899
O1CCCC1C(=O)N2CCN(CC2)c(nc3N)nc(c34)cc(OC)c(c4)OC,Terazosin,1.1,24.7,,,0.98,2.0,,,0.08,,,,COc1cc2nc(N3CC[NH+](C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,"InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/p+1",388.19793073209
CC(C)(C)NCC(O)c1cc(O)cc(O)c1,Terbutaline,3.4,60.0,,,1.5,3.3,,,0.75,,,,CC(C)(C)[NH2+]CC(O)c1cc([O-])cc([O-])c1,"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p-1",224.12921701591
c1ccccc1C(CC(C)NC(C)(C)C)c2ccccc2,Terodiline,1.1,,41.0,,5.1,,,,0.08,,0.14,,CC(CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C,"InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3/p+1",282.22162631609
OC1=C(C(=O)N)C(=O)[C@@H](N(C)C)[C@@H]([C@@]12O)C[C@H]3C(C2=O)=C(O)c4c([C@]3(O)C)cccc4O,Tetracycline,1.5,18.7,,,1.2,2.2,,,0.78,,,,C[NH+](C)C1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/p-2/t9-,10-,15?,21+,22-/m0/s1",442.13871282381996
CC(C)c1ccc(nc1)S(=O)(=O)Nc2nc(-c3cc(ncc3)-c4n[nH]nn4)nc(OCCO)c2Oc5c(OC)cccc5,Tezosentan,8.1,4.3,,15.6,0.28,0.27,,0.21,0.0085,,,,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[n-]n3)c2)nc1OCCO,"InChI=1S/C27H26N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H-,30,31,32,33,34,35,36)/q-1",604.1732241319103
[nH]1cnc(c12)n(C)c(=O)n(C)c2=O,Theophylline,0.86,2.25,1.8,3.8,0.51,0.55,0.68,0.69,0.61,0.37,0.8635,0.684,Cn1c(=O)c2[n-]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9,12)/p-1",179.05744904391
Cc1ccsc1C(c2sccc2C)=CCC[NH+]3C[C@H](C([O-])=O)CCC3,Tiagabine,1.6,89.0,,,1.1,2.05,,,0.04,,,,Cc1ccsc1C(=CCC[NH+]1CCCC(C(=O)[O-])C1)c1sccc1C,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)",375.13267104
O=C(N)c1nc(sc1)[C@H]2[C@H](O)[C@H](O)[C@H](O2)CO,Tiazofurin,2.4,6.9,,7.3,1.1,,0.99,2.0,0.4709,,0.85,1.0,NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,"InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1",260.046692484
OC(=O)[C@@H](C(S1)(C)C)N([C@H]12)C(=O)[C@H]2NC(=O)[C@H](C(=O)O)c3ccsc3,Ticarcillin,1.8,,4.3,,0.16,,0.28,,0.55,,,,CC1(C)S[C@@H]2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)[NH+]2C1C(=O)[O-],"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7?,8?,9?,12-/m1/s1",383.03770177991
CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O,Tinidazole,0.6,,1.67,,0.59,,0.89,,0.8,,,,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,"InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3",247.062676896
CCCCS(=O)(=O)N[C@H](C([O-])=O)Cc1ccc(cc1)OCCCCC2CC[NH2+]CC2,Tirofiban,4.3,,36.44,,0.99,1.42,0.52,,0.36,0.15,0.55,,CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-],"InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)",440.23449325199994
O[C@@H]1[C@@H](N)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O)[C@@H]([C@@H](N)C[C@H]2N)O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N,Tobramycin,1.6,15.7,,,0.23,0.68,,,1.0,,,,[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",472.29551002445004
NC(C)C(=O)Nc1c(C)cccc1C,Tocainide,2.2,37.8,,,1.8,5.0,,,0.87,,,,Cc1cccc(C)c1NC(=O)C(C)[NH3+],"InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1",193.13353958409
Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC,Tolbutamide,0.21,0.42,,,0.12,0.13,,,0.05,0.04,,,CCCC[NH2+]C(=O)[N-]S(=O)(=O)c1ccc(C)cc1,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",270.103813436
Cc1ccc(cc1)C(=O)c2cc([N+]([O-])=O)c(O)c(O)c2,Tolcapone,1.9,8.8,1.9,,0.12,0.21,0.16,,0.0012,,,,Cc1ccc(C(=O)c2cc([O-])c([O-])c([N+](=O)[O-])c2)cc1,"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-2",271.04916954782004
O[C@H](C)[C@H]1C(=O)N([C@@H]12)C(C(=O)O)=C([C@@H]2C)S[C@@H]3CN(C)[C@@H](C3)C(=O)N4C[C@H](CC4)NC(=O)CN=C(N)N,Tomopenem,1.9,15.7,3.96,1.7,0.23,0.2,0.25,0.18,0.91,0.95,0.928,0.85,C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@H]3CC(C(=O)[NH+]4CC[C@H](NC(=O)C[NH+]=C(N)N)C4)[NH+](C)C3)[C@H](C)[C@H]12,"InChI=1S/C23H35N7O6S/c1-10-17-16(11(2)31)21(34)30(17)18(22(35)36)19(10)37-13-6-14(28(3)9-13)20(33)29-5-4-12(8-29)27-15(32)7-26-23(24)25/h10-14,16-17,31H,4-9H2,1-3H3,(H,27,32)(H,35,36)(H4,24,25,26)/p+3/t10-,11-,12+,13+,14?,16?,17-/m1/s1",540.2587821962701
C1OC(=O)[C@](O)(CC)c(c12)cc3n(c2=O)Cc4c3nc5c(c4)c(c(O)cc5)CN(C)C,Topotecan,13.0,34.4,17.6,96.1,1.8,3.08,1.7,7.38,0.65,0.747,,0.8,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c([O-])ccc3nc2-1,"InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1",421.163770836
CC(C)NC(=O)NS(=O)(=O)c1c(ccnc1)Nc2cc(C)ccc2,Torsemide,0.53,3.74,0.14,,0.21,0.23,0.08,,0.01,0.06,0.02,,Cc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)[NH2+]C(C)C)c1,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H3,17,18,19,20,21)",348.1256115
c1ccc(OC)cc1[C@@]2(O)CCCC[C@@H]2CN(C)C,Tramadol,6.5,63.5,54.63,,2.8,3.86,3.01,,0.8,0.75,0.7454,,COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1",264.19580549209
Clc1cccc(c1)N2CCN(CC2)CCCn(n3)c(=O)n(c34)cccc4,Trazodone,1.4,51.8,,,0.52,1.76,,,,0.12,,,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1",372.15856445609006
CCCCC[C@H](O)CC[C@@H]([C@H](O)C1)[C@H]([C@H]12)Cc3c(C2)c(ccc3)OCC(=O)O,Treprostinil,10.7,,35.8,,0.23,,0.11,,,,,,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)[O-])c3C[C@H]2C[C@H]1O,"InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/p-1/t16-,17-,18+,19-,21+/m0/s1",389.23334773590994
c1ccccc1-c(c(n2)N)nc(c23)c(N)nc(n3)N,Triamterene,63.0,10.1,,,13.0,2.2,,,0.42,,,,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",253.10759335199998
Clc1ccccc1C2=NCc(nnc3C)n3c(c24)ccc(Cl)c4,Triazolam,3.0,60.8,,,0.58,3.4,,,0.1,,,,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",342.043901744
COc1c(OC)cc(cc1OC)Cc2c(N)nc(N)nc2,Trimethoprim,2.1,40.0,6.4,,1.5,2.1,1.74,,0.5,0.51,0.708,,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",290.13789043599996
COc1c(OC)cc(cc1OC)NCc(cc2)c(C)c(c23)c(N)nc(n3)N,Trimetrexate,0.77,71.1,33.2,8.5,0.77,9.2,11.7,1.56,0.05,,1.0,0.1,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,"InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)",369.18008959599996
O[C@H]1[C@H](NC)[C@H](O)[C@H](NC)[C@@H](O2)[C@@H]1O[C@@H]([C@@]23O)O[C@@H](CC3=O)CCCC,Trospectomycin,1.7,4.28,2.69,,0.7,4.46,49.8,,0.649,0.62,0.5327,,CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H]([NH2+]C)[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]3O[C@@H]2O1,"InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/p+2/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1",376.2198542041799
[NH3+]C1[C@@H]([C@@H]12)CN(C2)c(c(F)c3)nc(c34)n(cc(c4=O)C([O-])=O)-c5c(F)cc(F)cc5,Trovafloxacin,1.4,13.5,9.13,5.93,1.3,0.75,1.37,1.93,0.24,0.07,0.25,0.34,[NH3+]C1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?",416.10962500000005
OC[C@H]1OC[C@H](O1)n2ccc(N)nc2=O,Troxacitabine,2.4,23.0,,,1.0,1.42,,,,,,,Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1,"InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1",213.074955832
C1C[N+](C)(C)[C@@H]2Cc(ccc3O)cc3Oc(c4)c(OC)cc(CCN5C)c4[C@@H]5Cc(cc6)ccc6Oc(c2c17)c(O)c(c7)OC,Tubocurarine,3.4,,3.73,,0.45,,0.37,,0.58,,,,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/t28-,29+/m0/s1",608.288637
c1cccc(c12)O[C@H](C)CN[C@@H](C3CC3)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C(=O)NCCC2)Cc4ccc(F)cc4,TZP-101,0.1,4.04,,8.8,0.1,0.45,,0.23,,0.13,0.15,0.17,CC1C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@H](C)C[NH2+]C(C2CC2)C(=O)[NH+]1C,"InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/p+2/t19-,20?,25?,27?/m1/s1",540.31008685218
OCCN(S(=O)(=O)C)c(c(Cl)c(Cl)c1)c(c12)[nH]c(=O)c(=O)[nH]2,"UK-240,455",6.0,12.0,13.0,,0.8,0.4,0.8,,0.13,0.03,0.15,,CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[n-]c(=O)c(=O)[n-]c12,"InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H2,14,15,18,19)/p-2",364.96509390782
OC(=O)CCCCCCCCCCCCCCCCCCC,Valproic Acd,0.16,4.2,3.03,4.2,0.14,0.66,0.33,0.25,0.084,0.366,0.215,0.22,CCCCCCCCCCCCCCCCCCCC(=O)[O-],"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1",311.29555406791
C1CCCCC1(O)C(CN(C)C)c2ccc(OC)cc2,Venlafaxine,14.0,64.5,13.5,41.0,4.4,6.6,3.3,3.5,0.73,0.59,0.5932,0.708,COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1",278.21145555609
COc1ccc(cc1OC)C(C#N)(C(C)C)CCCN(C)CCc2cc(OC)c(OC)cc2,Verapamil,18.0,33.5,26.8,22.8,3.7,2.15,3.8,5.35,0.093,0.1045,0.2265,0.341,COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1",455.29043414808996
OC12CC3CC(C2)(CC(C3)C1)NCC(=O)N4[C@H](C#N)CCC4,Vildagliptin,9.9,48.3,21.7,25.0,1.03,8.6,1.6,0.7,0.8851,0.92,0.97,0.9597,N#C[C@@H]1CCC[NH+]1C(=O)C[NH2+]C12CC3CC(CC(O)(C3)C1)C2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/p+2/t12?,13?,14-,16?,17?/m0/s1",305.20922994418
c1ncnn1C[C@](O)(c(c(F)c2)ccc2F)[C@@H](C)c3ncncc3F,Voricozole,8.3,9.1,1.5,,2.2,1.78,0.88,,0.42,0.44,0.49,,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10?,16-/m1/s1",349.115044728
c1ccccc1NC(=O)CCCCCCC(=O)NO,Vorinostat,28.0,129.5,54.7,,0.5,1.6,0.6,,0.29,0.61,0.4581,,O=C(CCCCCCC(O)=NO)Nc1ccccc1,"InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)",264.1473925
c1cccc(c12)c(O)c(c(o2)=O)C(CC(=O)C)c3ccccc3,Warfarin,0.06,0.17,0.3,,0.13,0.24,0.28,,0.015,0.4045,,,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1",307.09758253991
OC[C@@H]1CC[C@@H](O1)n2ccc(N)nc2=O,Zalcitabine,5.6,11.2,,10.3,0.54,1.0,,0.98,,0.85,,,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",211.095691276
O=C(C)N(CC)c1cccc(c1)-c(ccn2)n(c23)ncc3C#N,Zaleplon,16.0,20.7,,,1.3,1.72,,,0.4,,,,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",305.12766010000007
OC[C@@H](O)[C@@H](O)[C@H]1[C@H](NC(=O)C)[C@H](C=C(O1)C([O-])=O)[NH+]=C(N)N,Zamivir,1.6,31.7,,,0.23,0.8,,,0.86,,,,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH+]=C(N)N,"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1",332.1331989800001
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)n2cc(C)c(=O)[nH]c2=O,Zidovudine,25.0,25.1,14.0,,1.8,0.86,1.0,,0.8,0.687,0.827,0.707,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[n-]c1=O,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/p-1/t6-,7+,8+/m0/s1",266.08947744391
OP(=O)(O)C(O)(P(=O)(O)O)Cn1ccnc1,Zoledronic Acid,2.2,,4.13,,0.6,,0.28,,0.78,,,,O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-],"InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/p-4",267.96721811164
O=C1OC[C@@H](N1)Cc(cc2)cc(c23)c(c[nH]3)CCN(C)C,Zolmitriptan,6.7,29.4,,,1.8,3.53,,,0.75,,,,C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/p+1/t13-/m0/s1",288.17065336409
Cc1ccc(cc1)-c(n2)c(CC(=O)N(C)C)n(c23)cc(C)cc3,Zolpidem,4.3,48.7,,,0.54,1.05,,,0.08,0.17,,,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)[NH+](C)C)cc1,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3/p+1",308.17573874409