Compound Name,CAS,SMILES,Solubility_mol_per_L,pKa,Toxicity,Melting Point,Reactivity,Oxidation Site
"3,4-dihydro-1H-isochromene",493-05-0,c1ccc2c(c1)CCOC2,0.103905783,5.8,non_toxic,65.8,1,"8,10"
9H-fluorene,86-73-7,c1ccc2c(c1)Cc1ccccc1-2,0.010460317,5.82,toxic,90,1,7
"1,2,3,4-tetrahydronaphthalene",119-64-2,c1ccc2c(c1)CCCC2,0.020589011,5.74,toxic,69.4,1,"7,10"
ethylbenzene,100-41-4,CCc1ccccc1,0.048107099,5.87,non_toxic,65,1,"1,2"
cyclohexene,110-83-8,C1=CCCCC1,0.060688026,5.66,non_toxic,96.4,1,"3,6"
thiolane,110-01-0,C1CCSC1,0.120882223,5.97,non_toxic,15.8,1,"3,5"
1-methylpyrrolidin-2-one,872-50-4,CN1CCCC1=O,0.316633599,5.91,non_toxic,71.1,1,3
methoxymethylbenzene,538-86-3,COCc1ccccc1,0.084964737,5.61,non_toxic,108.5,1,3
N-butylisoindoline,20138-24-3,CCCCN1Cc2ccccc2C1,0.031318445,10.24,toxic,93.9,1,"6,13"
propylbenzene,103-65-1,CCCc1ccccc1,0.055971274,5.68,toxic,93.8,1,3
1-methoxy-4-(octoxymethyl)benzene,54384-75-7,CCCCCCCCOCc1ccc(OC)cc1,0.009120601,6.48,toxic,132.2,1,10
3-methylbutoxymethylbenzene,122-73-6,CC(C)CCOCc1ccccc1,0.027058641,5.95,toxic,108.3,1,7
1-methylcyclohexene,591-49-1,CC1=CCCCC1,0.027328927,5.72,non_toxic,45.9,1,"4,7"
"1,2-dimethylcyclohexene",1674-10-8,CC1=C(C)CCCC1,0.042894331,5.99,non_toxic,99.5,1,"5,8"
cyclopentene,142-29-0,C1=CCCC1,0.102551637,5.79,non_toxic,65.6,1,"3,5"
oct-1-ene,111-66-0,C=CCCCCCC,0.030765891,6.26,toxic,57.7,1,3
"2,3-dimethylcyclohex-2-en-1-one",1122-20-9,CC1=C(C)C(=O)CCC1,0.052170355,6.26,toxic,76.6,1,9
"(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane",18172-67-3,C=C1CCC2CC1C2(C)C,0.013429143,5.74,toxic,132.3,1,7
1-ethylpyrrolidin-2-one,2687-91-4,CCN1CCCC1=O,0.270360113,6.11,non_toxic,96.1,1,"2,4"
1-pyrrolidin-1-ylethanone,4030-18-6,CC(=O)N1CCCC1,0.77092067,5.65,non_toxic,88.1,1,"5,8"
"N,N-diethylacetamide",685-91-6,CCN(CC)C(C)=O,0.201297231,5.84,non_toxic,82.6,1,"2,4"
1-benzylpyrrolidin-2-one,5291-77-0,O=C1CCCN1Cc1ccccc1,0.0624437,5.85,toxic,90.3,1,"5,7"
phenyl(pyrrolidin-1-yl)methanone,3389-54-6,O=C(c1ccccc1)N1CCCC1,0.100961292,5.62,toxic,117,1,"10,13"
phenyl(piperidin-1-yl)methanone,776-75-0,O=C(c1ccccc1)N1CCCCC1,0.037014918,6.3,toxic,119,1,"10,14"
N-ethylacetamide,625-50-3,CCNC(C)=O,0.268381822,6.18,non_toxic,87.6,1,2
4-methylbenzenesulfonic acid,104-15-4,Cc1ccc(S(=O)(=O)O)cc1,0.16329891,6.17,non_toxic,74.7,1,1
"2,3-dihydro-1H-indene",496-11-7,c1ccc2c(c1)CCC2,0.047462057,5.96,toxic,92.6,1,"7,9"
"(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene",7785-70-8,CC1=CCC2CC1C2(C)C,0.028119675,5.67,toxic,77.1,1,4
"(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one",53-43-0,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0.012612073,5.87,toxic,155.8,1,7
"[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate",853-23-6,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,0.00431799,5.77,toxic,200.3,1,12
cyclohexen-1-ylbenzene,771-98-2,C1=C(c2ccccc2)CCCC1,0.013110825,6,toxic,95.1,1,12
"(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene",7/3/4630,C=C(C)C1CCC2=CCCC(C)C2(C)C1,0.00398934,5.51,toxic,148.5,1,9
"(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene",12/1/3691,C=C(C)C1CCC(C)C2=C(C1)C(C)CC2,0.005595656,6.13,toxic,144,1,15
"[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate",1061-54-7,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,0.000918756,5.26,toxic,246.8,1,12
1-tert-butylcyclohexene,3419-66-7,CC(C)(C)C1=CCCCC1,0.020168071,5.78,toxic,70.3,1,7
"methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",1724-17-0,COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2,0.000611175,5.49,toxic,254.1,1,15
1-methylcyclohex-2-en-1-ol,23758-27-2,CC1(O)C=CCCC1,0.123993047,6.09,non_toxic,68.7,1,6
(1-Butylcyclopent-2-en-1-yl)oxy-dimethylsilane,1914118-18-5,CCCCC1(O[Si](C)(C)C)C=CCC1,0.006575386,5.99,toxic,131.3,1,13
1-methyl-2-phenylcyclohex-2-en-1-ol,639061-88-4,CC1(O)CCCC=C1c1ccccc1,0.031975864,5.85,toxic,128.7,1,6
2-Phenyl-2-propanol,1914118-19-6,CC1(O)CCCC=C1c1ccc(C(C)(C)O)cc1,0.012689588,6.05,toxic,143.3,1,6
Dihydropinosylvin methyl ether,1914118-20-9,COc1cccc(C2=CCCCC2(C)O)c1,0.038238076,5.86,toxic,116.6,1,10
3-Methoxy-5-phenylpyridine,1914118-21-0,COc1cncc(C2=CCCCC2(C)O)c1,0.030497274,5.7,toxic,96.6,1,10
1-phenylcyclohex-2-en-1-ol,60174-90-5,OC1(c2ccccc2)C=CCCC1,0.02580682,5.9,toxic,63.6,1,11
[1-(cyclohexen-1-yl)cyclopropyl]oxy-trimethylsilane,122571-39-5,CC1=CC(C)(O[Si](C)(C)C)CCC1,0.005815751,6.03,toxic,98.2,1,13
dimethylbutenylcarbinol,18812-62-9,CCC=CC(C)(C)O,0.08850548,5.78,non_toxic,75.3,1,2
2-Methyldec-3-en-2-ol,42230-62-6,CCCCCCC=CC(C)(C)O,0.015659078,6.25,toxic,101.1,1,6
2-methyloct-3-yn-2-ol,20599-16-0,CCCCC#CC(C)(C)O,0.046979287,5.94,toxic,84.7,1,4
"(2R,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene",66537-40-4,CC1=CCCC(C)(C)C12CCC(C)O2,0.011846279,5.98,toxic,113.3,1,4
"(1S,5S)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol",127911-96-0,C=C(C)C1CC=C(C)C(C)(O)C1,0.041905601,5.96,toxic,113.2,1,5
(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene,5989-54-8,C=C(C)C1CC=C(C)CC1,0.015652916,5.45,toxic,43.7,1,9
"[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate",36203-31-3,CC(=O)OCC1=CCC2CC1C2(C)C,0.041246077,5.76,toxic,121.1,1,8
"2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate",35836-72-7,CC(=O)OCCC1=CCC2CC1C2(C)C,0.047861642,5.85,toxic,122.2,1,9
2-carene-8-acetamide,1914118-22-1,CC(=O)NCCC1=CCC2CC1C2(C)C,0.049509739,5.72,toxic,98,1,9
"2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]isoindole-1,3-dione",1254311-57-3,CC1(C)C2CC=C(CCN3C(=O)CCC3=O)C1C2,0.030762597,5.98,toxic,121.1,1,5
"2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate  ",61047-04-9,CC(=O)OCCC1=C(C)CCC2C(C)(C)CCCC12C,0.003825837,5.34,toxic,199.6,1,10
"2-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy-trimethylsilane",1914118-24-3,CC1=C2CC(C(C)(C)O[Si](C)(C)C)CCC2(C)CCC1,0.001350783,6.1,toxic,195.9,1,20
"(4aR)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene",17627-30-4,C=C(C)C1CCC2(C)CCCC(C)=C2C1,0.006505115,6.13,toxic,121.1,1,11
"tert-butyl-dimethyl-[(5R)-5-methyl-5-[(E)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]ethenyl]non-8-enoxy]silane  ",1914118-25-4,CC[Si](CC)(CC)OC(C)(C)C1CCC2(C)C=CCC(C)C2C1,0.000660074,5.73,toxic,179.5,1,19
"(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene",1135-66-6,CC1(C)C2=CCCC(C)(C)C23CCC1C3,0.004102333,5.36,toxic,114.8,1,6
"2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate",134-28-1,CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2,0.008035599,5.5,toxic,130.3,1,19
"(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene",469-61-4,CC1=CCC23CC1C(C)(C)C2CCC3C,0.007874449,5.42,toxic,127.8,1,4
" [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl benzoate ",1173241-18-3,CC12CCC3C(CC=C4CC(OC5OC(COC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)CCC43C)C1CCC2=O,5.07E-05,5.19,toxic,447.2,1,7
"(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one  ",29685-46-9,CC12CCC3C(CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC43C)C1CCC2=O,0.116029202,5.48,toxic,248.1,1,7
"methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate",1721-58-0,COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2,0.000177877,5.55,toxic,247.3,1,15
"methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate  ",10527-59-0,COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0.000218955,5.8,toxic,256.1,1,17
oxane,142-68-7,C1CCOCC1,0.088734031,6.15,non_toxic,68.3,1,"3,5"
adamantane,281-23-2,C1C2CC3CC1CC(C2)C3,0.030907123,5.55,toxic,82.9,1,"2,4,6,8"
1-phenylpentan-1-one,1009-14-9,CCCCC(=O)c1ccccc1,0.016126424,5.42,toxic,97.4,1,2
4-chloro-benzoic acid pentyl ester,97222-04-3,CCCCCOC(=O)c1ccc(Cl)cc1,0.006742407,6.14,toxic,152.1,1,"2,3"
cycloheptyl 4-chlorobenzoate,180716-98-7,O=C(OC1CCCCCC1)c1ccc(Cl)cc1,0.003751481,5.6,toxic,141.5,1,"6,7,8,9"
"(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one",564-20-5,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.019143168,5.64,toxic,151.1,1,"4,5,6"
4-pentylpyridine,2961-50-4,CCCCCc1ccncc1,0.046504115,5.87,toxic,126.6,1,"2,3"
2-methylpentyl 4-chlorobenzoate,2122864-43-9,CCCC(C)COC(=O)c1ccc(Cl)cc1,0.005216266,5.75,toxic,174.1,1,"2,4"
"[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl] 4-chlorobenzoate",180716-99-8,O=C(OC1CC2CCC1C2)c1ccc(Cl)cc1,0.015153809,5.65,toxic,89.1,1,"7,8"
(4-methylcyclohexyl) 4-chlorobenzoate  ,2122864-45-1,CC1CCC(OC(=O)c2ccc(Cl)cc2)CC1,0.01033674,5.78,toxic,115,1,2
3-methylbutyl 4-chlorobenzoate,6942-75-2,CC(C)CCOC(=O)c1ccc(Cl)cc1,0.018927262,6.08,toxic,167.3,1,2
ethyl 4-chlorobenzoate,916769-73-8,O=C(OCCCCc1ccccc1)c1ccc(Cl)cc1,0.003936297,6.08,toxic,171.8,1,7
methyl 1-benzamidocyclohexane-1-carboxylate  ,1090334-58-9,COC(=O)C1(NC(=O)c2ccccc2)CCCCC1,0.078019755,5.9,toxic,169.4,1,"16,17,18"
"2-cycloheptylisoindole-1,3-dione",53291-80-8,O=C1c2ccccc2C(=O)N1C1CCCCCC1,0.018345562,5.85,toxic,136.9,1,"14,15,16,17"
"dimethyl (1S,2R)-cyclohexane-1,2-dicarboxylate",1687-29-2,COC(=O)C1CCCCC1C(=O)OC,0.205143375,6.09,non_toxic,104.6,1,"7,8"
cyclohexane,110-82-7,C1CCCCC1,0.028740052,6,non_toxic,11.9,1,"1,2,3,4,5,6"
toluene,108-88-3,Cc1ccccc1,0.076255418,5.8,non_toxic,52.5,1,1
"1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene",91-17-8,C1CCC2CCCCC2C1,0.010140787,6.03,toxic,88.1,1,"4,9"
benzylbenzene,101-81-5,c1ccc(Cc2ccccc2)cc1,0.02686442,6.2,toxic,78.5,1,5
"(1R,2S)-1,2-dimethylcyclohexane",1/4/2207,CC1CCCCC1C,0.024310303,5.64,toxic,93.4,1,"2,7"
7-methanoazulen-6-ol-6-acetate,2322920-67-0,CC(=O)OC1(C)CCC2C(C)(C)C3CC21CCC3C,0.00753872,5.66,toxic,143.5,1,18
"(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran",6790-58-5,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,0.00671161,5.89,toxic,138.8,1,15
2-benzylpyridine,101-82-6,c1ccc(Cc2ccccn2)cc1,0.034672292,5.83,toxic,97.4,1,5
1-benzyl-4-nitrobenzene,1817-77-2,O=[N+]([O-])c1ccc(Cc2ccccc2)cc1,0.01904777,8.71,toxic,148.9,1,8
10H-anthracen-9-one,90-44-8,O=C1c2ccccc2Cc2ccccc21,0.025760128,5.53,toxic,112.4,1,"2,9"
"6-methoxy-1,2,3,4-tetrahydronaphthalene",1730-48-9,COc1ccc2c(c1)CCCC2,0.042320035,6.24,toxic,85.8,1,"11,12"
"2,3-dihydro-1-benzofuran",496-16-2,c1ccc2c(c1)CCO2,0.076824102,5.77,toxic,94.5,1,7
"1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone",774-55-0,CC(=O)c1ccc2c(c1)CCCC2,0.046687099,6.29,toxic,131.3,1,10
"1,5-dimethyl-1,2,3,4-tetrahydronaphthalene",21564-91-0,Cc1cccc2c1CCCC2C,0.012863534,5.64,toxic,102.7,1,8
4-ethylpyridine,536-75-4,CCc1ccncc1,0.068907124,5.98,non_toxic,76,1,2
2-methylquinoline,91-63-4,Cc1ccc2ccccc2n1,0.052112291,5.61,toxic,58.3,1,1
3-methylquinoline,612-58-8,Cc1cnc2ccccc2c1,0.046609916,5.77,toxic,90.8,1,1
6-methylquinoline,91-62-3,Cc1ccc2ncccc2c1,0.040020306,5.71,toxic,49.7,1,1
1-methoxy-4-methylbenzene,104-93-8,COc1ccc(C)cc1,0.064098154,5.77,non_toxic,79,1,7
9H-xanthene,92-83-1,c1ccc2c(c1)Cc1ccccc1O2,0.01258504,5.78,toxic,141.7,1,7
"1,4-xylene",106-42-3,Cc1ccc(C)cc1,0.048981431,5.53,non_toxic,87.6,1,"1,6"
1-methyl-4-propan-2-ylbenzene,99-87-6,Cc1ccc(C(C)C)cc1,0.025187089,5.45,toxic,81.7,1,1
"1,3-diethylbenzene",141-93-5,CCc1cccc(CC)c1,0.029280144,5.78,toxic,57.5,1,"2,8"
1-chloro-4-methylbenzene,106-43-4,Cc1ccc(Cl)cc1,0.039785459,5.63,toxic,107.3,1,1
1-bromo-4-methylbenzene,106-38-7,Cc1ccc(Br)cc1,0.032853095,5.93,toxic,92.7,1,1
"1,2-diethylbenzene",135-01-3,CCc1ccccc1CC,0.030552841,6.23,toxic,88.4,1,"2,9"
"1,3,5-triethylbenzene",102-25-0,CCc1cc(CC)cc(CC)c1,0.014507602,5.48,toxic,125.3,1,"2,6,10"
3-phenylpropylbenzene,1081-75-0,c1ccc(CCCc2ccccc2)cc1,0.00695515,5.98,toxic,91.9,1,"5,7"
"2,7-dichloro-9H-fluorene",7012-16-0,Clc1ccc2c(c1)Cc1cc(Cl)ccc1-2,0.004375997,5.75,toxic,148.1,1,8
"2,6-dimethylquinoline",877-43-0,Cc1ccc2nc(C)ccc2c1,0.01625631,6.03,toxic,147,1,"1,8"
"2,7-ditert-butyl-9H-fluorene",58775-05-6,CC(C)(C)c1ccc2c(c1)Cc1cc(C(C)(C)C)ccc1-2,0.001762072,5.51,toxic,125,1,11
"2,8-dimethylquinoline",1463-17-8,Cc1ccc2cccc(C)c2n1,0.033677845,5.25,toxic,94,1,1
6-methoxy-2-methylquinoline,1078-28-0,COc1ccc2nc(C)ccc2c1,0.038226154,6.47,toxic,113.5,1,9
2-fluoro-9H-fluorene,343-43-1,Fc1ccc2c(c1)Cc1ccccc1-2,0.015106166,5.48,toxic,87.1,1,8
5-methylquinoline,7661-55-4,Cc1cccc2ncccc12,0.032912063,5.76,toxic,92.1,1,1
"6,7-dihydro-5H-cyclopenta[b]pyridine",533-37-9,c1cnc2c(c1)CCC2,0.086558294,5.6,non_toxic,111.7,1,7
1-methoxy-2-methylbenzene,578-58-5,COc1ccccc1C,0.045707084,5.99,non_toxic,118.2,1,9
"1-methoxy-2,3-dimethylbenzene",2944-49-2,COc1cccc(C)c1C,0.039850782,6.02,toxic,112.8,1,10
1-tert-butyl-4-methylbenzene,98-51-1,Cc1ccc(C(C)(C)C)cc1,0.013075777,5.78,toxic,91.5,1,1
"4-methoxy-1,2-dimethylbenzene",4685-47-6,COc1ccc(C)c(C)c1,0.051563941,5.82,toxic,123.6,1,7
"1,3-ditert-butyl-5-methylbenzene",15181-11-0,Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1,0.003730252,6.19,toxic,144.5,1,1
1-ethyl-2-methoxybenzene,14804-32-1,CCc1ccccc1OC,0.047862806,6.03,non_toxic,87.7,1,2
2-phenylethylbenzene,103-29-7,c1ccc(CCc2ccccc2)cc1,0.020963295,6.11,toxic,114.1,1,"5,6"
1-ethyl-4-methoxybenzene,1515-95-3,CCc1ccc(OC)cc1,0.07125214,6.08,toxic,92.4,1,2
"2-methoxy-1,4-dimethylbenzene",1706-11-2,COc1cc(C)ccc1C,0.041058099,6.24,non_toxic,119.8,1,10
1-methoxy-3-methylbenzene,100-84-5,COc1cccc(C)c1,0.056533168,5.7,non_toxic,76.1,1,8
3-ethylpyridine,536-78-7,CCc1cccnc1,0.098830093,5.76,non_toxic,109.4,1,2
2-ethylpyridine,100-71-0,CCc1ccccn1,0.072360123,6.07,non_toxic,88.8,1,2
2-propylpyridine,622-39-9,CCCc1ccccn1,0.052315648,5.36,non_toxic,97,1,3
4-methylbenzonitrile,104-85-8,Cc1ccc(C#N)cc1,0.070573467,5.73,non_toxic,97.5,1,1
2-methyl-1-benzothiophene,1195-14-8,Cc1cc2ccccc2s1,0.024496651,5.69,toxic,107.5,1,1
1-chloro-4-ethylbenzene,622-98-0,CCc1ccc(Cl)cc1,0.044404846,5.97,toxic,75.3,1,2
1-ethyl-4-methylbenzene,622-96-8,CCc1ccc(C)cc1,0.04980713,6.07,toxic,106.2,1,2
pentylbenzene,538-68-1,CCCCCc1ccccc1,0.011733474,6.06,toxic,90.7,1,5
1-bromo-4-ethylbenzene,1585-07-5,CCc1ccc(Br)cc1,0.034545938,6.32,toxic,110.4,1,2
"1-methoxy-3,5-dimethylbenzene",874-63-5,COc1cc(C)cc(C)c1,0.040116945,5.9,toxic,97.2,1,"6,9"
1-ethylnaphthalene,1127-76-0,CCc1cccc2ccccc12,0.021551273,5.51,toxic,85,1,2
1-tert-butyl-3-ethylbenzene,14411-56-4,CCc1cccc(C(C)(C)C)c1,0.009156932,5.8,toxic,104.7,1,2
"1-tert-butyl-3,5-dimethylbenzene",98-19-1,Cc1cc(C)cc(C(C)(C)C)c1,0.009270608,5.74,toxic,96.5,1,"1,5"
"1,2-dimethyl-3-nitrobenzene",83-41-0,Cc1cccc([N+](=O)[O-])c1C,0.049983012,8.12,toxic,94.5,1,11
4-(3-phenylpropyl)pyridine,2057-49-0,c1ccc(CCCc2ccncc2)cc1,0.015961432,5.89,toxic,120.4,1,"5,7"
"5,6,7,8-tetrahydroquinoline",10500-57-9,c1cnc2c(c1)CCCC2,0.092430808,5.88,toxic,62.3,1,7
2-hexylthiophene,18794-77-9,CCCCCCc1cccs1,0.008282648,5.79,toxic,89.7,1,6
2-[(4-fluorophenyl)methyl]-1H-benzimidazole,725-49-5,Fc1ccc(Cc2nc3ccccc3[nH]2)cc1,0.018916517,7.17,toxic,98.2,1,6
1-ethoxy-4-ethylbenzene,1585-06-4,CCOc1ccc(CC)cc1,0.032139468,5.65,toxic,80.6,1,8
2-pentylthiophene,4861-58-9,CCCCCc1cccs1,0.014938716,6.15,toxic,91.8,1,5
2-butyl-1-benzofuran,4265-27-4,CCCCc1cc2ccccc2o1,0.013692883,5.66,toxic,154.7,1,4
"2,6-diethylnaphthalene",59919-41-4,CCc1ccc2cc(CC)ccc2c1,0.007922389,5.45,toxic,133.5,1,"2,9"
2-propylthiophene,1551-27-5,CCCc1cccs1,0.051898247,5.9,toxic,51.8,1,3
"1,3-dimethoxy-2-methylbenzene",7/4/5673,COc1cccc(OC)c1C,0.074064005,5.97,toxic,115.1,1,11
1-methyl-4-[2-(4-methylphenyl)ethyl]benzene,538-39-6,Cc1ccc(CCc2ccc(C)cc2)cc1,0.00612751,5.6,toxic,130.8,1,"1,12"
4-methylpentyl benzoate,5444-77-9,CC(C)CCCOC(=O)c1ccccc1,0.023113351,6.27,toxic,116,1,2
"ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate  ",160283-49-8,CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)CC4=O,0.00460338,5.68,toxic,180.1,1,9
pentyl benzoate,2049-96-9,CCCCCOC(=O)c1ccccc1,0.015695501,6.08,toxic,130.4,1,"2,3"
"(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol",77-53-2,CC1CCC2C(C)(C)C3CC12CCC3(C)O,0.01779797,6.11,toxic,106.3,1,2
"(4R,4aS,6R,8aR)-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one  ",2293953-29-2,CC(C)C1CCC2C(=O)CCC(C)C2(C)C1,0.010521486,5.58,toxic,100.3,1,"2,5"
"2-ethylhexyl 2,2-dimethylpropanoate",16387-18-1,CCCC(C)COC(=O)C(C)(C)C,0.018840484,5.94,toxic,81.5,1,"2,3"
cycloheptyl benzoate  ,1256568-13-4,O=C(OC1CCCCCC1)c1ccccc1,0.010596512,6.2,toxic,112.1,1,"6,7,8,9"
pentyl cyclohexanecarboxylate,6553-83-9,CCCCCOC(=O)C1CCCCC1,0.018548889,6.05,toxic,82.6,1,"11,12,13"
"[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate",92817-04-4,CC12CCC3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CCC3C1CCC2=O,0.006281115,5.6,toxic,219.4,1,20
"(Z)-N',N'-dimethyldocos-13-enehydrazide  ",2648108-36-3,C=CCCCCCCCCC(=O)N[N+](C)(C)C.F[B-](F)(F)F,0.00819115,6.36,toxic,183.7,1,8
"[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",906-83-2,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)CCC32)C1,0.002533635,5.63,toxic,194.2,1,11
"[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate",2623-23-6,CC(=O)OC1CC(C)CCC1C(C)C,0.033325086,5.48,toxic,124.9,1,12
"[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate",1239-31-2,CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1,0.003857347,6.06,toxic,168.3,1,11
methyl 1-methylcyclohexane-1-carboxylate,825-04-7,COC(=O)C1(C)CCCCC1,0.071827308,6.06,non_toxic,101.2,1,"8,9,10"
"4-(2,2,6-trimethylcyclohexyl)butan-2-one",6138-85-8,CC(=O)CCC1C(C)CCCC1(C)C,0.013602234,6.1,toxic,107.9,1,10
1-(4-methoxyphenyl)-2-phenylethanone,1023-17-2,COc1ccc(C(=O)Cc2ccccc2)cc1,0.031486491,5.56,toxic,109.2,1,9
1-(9H-fluoren-2-yl)ethanone,781-73-7,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,0.009452465,5.48,toxic,116.4,1,10
2-bromo-9H-fluorene,1133-80-8,Brc1ccc2c(c1)Cc1ccccc1-2,0.012960398,5.58,toxic,126.3,1,8
2-iodo-9H-fluorene,2523-42-4,Ic1ccc2c(c1)Cc1ccccc1-2,0.010428068,5.21,toxic,162,1,8
1-(4-methylphenyl)-2-phenylethanone,2001-28-7,Cc1ccc(C(=O)Cc2ccccc2)cc1,0.019624837,5.77,toxic,101.1,1,8
1-(4-chlorophenyl)-2-phenylethanone,1889-71-0,O=C(Cc1ccccc1)c1ccc(Cl)cc1,0.009924097,5.88,toxic,117.9,1,3
1-(4-ethylphenyl)-2-phenylethanone  ,60312-97-2,CCc1ccc(C(=O)Cc2ccccc2)cc1,0.007170842,5.76,toxic,99.1,1,9
1-(4-fluorophenyl)-2-phenylethanone,347-84-2,O=C(Cc1ccccc1)c1ccc(F)cc1,0.010856067,6.1,toxic,138.7,1,3
"1,2-bis(4-methylphenyl)ethanone",51490-06-3,Cc1ccc(CC(=O)c2ccc(C)cc2)cc1,0.010738699,5.48,toxic,116.9,1,6
2-(1-benzothiophen-2-yl)-1-phenylethanone  ,150714-46-8,O=C(Cc1cc2ccccc2s1)c1ccccc1,0.005565429,5.54,toxic,137.1,1,3
1-(4-methylphenyl)-2-naphthalen-2-ylethanone  ,1411164-33-4,Cc1ccc(C(=O)Cc2ccc3ccccc3c2)cc1,0.004627102,5.57,toxic,135.8,1,8
1-(2-methoxyphenyl)-2-phenylethanone,33470-10-9,COc1ccccc1C(=O)Cc1ccccc1,0.029950632,5.63,toxic,135.1,1,11
2-phenyl-1-pyridin-3-ylethanone,14627-92-0,O=C(Cc1ccccc1)c1cccnc1,0.034189794,5.82,toxic,161.4,1,3
2-(5-methylthiophen-2-yl)-1-phenylethanone,1248988-85-3,Cc1ccc(CC(=O)c2ccccc2)s1,0.014386826,6.3,toxic,110.7,1,6
octane,111-65-9,CCCCCCCC,0.009755606,6.02,toxic,96.6,1,1
"1,4-diethylbenzene",105-05-5,CCc1ccc(CC)cc1,0.014887207,6.27,toxic,54,1,"2,7"
1-methyl-4-phenylbenzene,644-08-6,Cc1ccc(-c2ccccc2)cc1,0.00822287,5.99,toxic,130.1,1,1
1-ethyl-4-phenylbenzene,5707-44-8,CCc1ccc(-c2ccccc2)cc1,0.011977734,5.42,toxic,85.3,1,2
1-methoxy-4-propylbenzene,104-45-0,CCCc1ccc(OC)cc1,0.049754831,5.9,toxic,39.6,1,3
1-ethyl-4-pentoxybenzene,1209228-43-2,CCCCOc1ccc(CC)cc1,0.0127302,5.92,toxic,123.8,1,10
1-ethyl-4-(4-ethylphenyl)benzene,13049-40-6,CCc1ccc(-c2ccc(CC)cc2)cc1,0.005427646,5.05,toxic,146.2,1,"2,11"
1-bromo-4-(4-ethylphenyl)benzene,58743-79-6,CCc1ccc(-c2ccc(Br)cc2)cc1,0.002901639,5.65,toxic,124.4,1,2
1-butyl-4-phenylbenzene,37909-95-8,CCCCc1ccc(-c2ccccc2)cc1,0.00403801,5.52,toxic,126.4,1,4
1-methoxy-4-propan-2-ylbenzene,4132-48-3,COc1ccc(C(C)C)cc1,0.021328864,5.85,toxic,73.6,1,7
1-ethyl-4-phenylmethoxybenzene  ,854260-34-7,CCc1ccc(OCc2ccccc2)cc1,0.010372402,5.77,toxic,121.1,1,2
methyl 4-ethylbenzoate,7364-20-7,CCc1ccc(C(=O)OC)cc1,0.064335156,5.92,non_toxic,131.8,1,2
(4-ethylphenyl) acetate,3245-23-6,CCc1ccc(OC(C)=O)cc1,0.036448989,5.83,toxic,102.1,1,2
"7-methoxy-3,4-dihydro-2H-naphthalen-1-one",6836-19-7,COc1ccc2c(c1)C(=O)CCC2,0.041814296,5.8,toxic,99.9,1,13
"5,6-dimethoxy-2,3-dihydroinden-1-one",2107-69-9,COc1cc2c(cc1OC)C(=O)CC2,0.095868937,6.42,toxic,91.2,1,14
1-bromo-4-butylbenzene,41492-05-1,CCCCc1ccc(Br)cc1,0.013476755,6.22,toxic,53.8,1,4
3-methylbutylbenzene,2049-94-7,CC(C)CCc1ccccc1,0.015667869,5.92,toxic,62,1,5
pent-4-ynylbenzene,1823-14-9,C#CCCCc1ccccc1,0.05720813,5.34,toxic,83.7,1,5
1-bromo-4-propan-2-ylbenzene,586-61-8,CC(C)c1ccc(Br)cc1,0.012431854,5.97,toxic,94.4,1,2
3-bromopropylbenzene,637-59-2,BrCCCc1ccccc1,0.022809893,5.82,toxic,95.3,1,4
"6-bromo-3,4-dihydro-2H-chromene",3875-78-3,Brc1ccc2c(c1)CCCO2,0.022309244,5.88,toxic,127.5,1,8
"1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone",13171-00-1,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,0.00454993,5.64,toxic,126.1,1,14
methyl 2-(4-phenylphenyl)acetate,59793-29-2,COC(=O)Cc1ccc(-c2ccccc2)cc1,0.022352625,6.06,toxic,140.4,1,5
methyl 2-[4-(2-methylpropyl)phenyl]propanoate,61566-34-5,COC(=O)C(C)c1ccc(CC(C)C)cc1,0.020450589,6.22,toxic,98.9,1,11
2-bromo-5-hexylthiophene,211737-28-9,CCCCCCc1ccc(Br)s1,0.005339625,5.66,toxic,152.2,1,6
1-(4-ethylphenyl)ethanone,937-30-4,CCc1ccc(C(C)=O)cc1,0.053510938,5.9,non_toxic,51.6,1,2
methyl 3-ethylbenzoate,50604-00-7,CCc1cccc(C(=O)OC)c1,0.10435693,5.8,toxic,79.8,1,2
4-ethyl-2-fluoro-1-phenylbenzene,55258-76-9,CCc1ccc(-c2ccccc2)c(F)c1,0.01203186,5.96,toxic,144,1,2
"6-ethyl-2-phenyl-1,3-benzothiazole",2316835-42-2,CCc1ccc2nc(-c3ccccc3)sc2c1,0.003383818,5.98,toxic,150.3,1,2
"6-ethyl-2-phenyl-1,3-benzoxazole  ",2316835-18-2,CCc1ccc2nc(-c3ccccc3)oc2c1,0.007326289,5.24,toxic,140.6,1,2
3-ethyldibenzofuran  ,2279119-83-2,CCc1ccc2c(c1)oc1ccccc12,0.005337583,5.34,toxic,107.3,1,2
"1,2-bis(4-methoxyphenyl)ethanone",120-44-5,COc1ccc(CC(=O)c2ccc(OC)cc2)cc1,0.027096485,6.41,toxic,121.9,1,7
2-(4-methoxyphenyl)acetonitrile,104-47-2,COc1ccc(CC#N)cc1,0.136488628,6.19,non_toxic,93.5,1,7
methyl 3-(4-chlorophenyl)propanoate,50561-69-8,COC(=O)CCc1ccc(Cl)cc1,0.041672842,6.24,toxic,133.2,1,6
3-phenylpropyl 4-methylbenzenesulfonate,3742-75-4,O=S(=O)(OCCCc1ccccc1)c1ccccc1,0.017107894,6.16,toxic,136.3,1,7
1-but-3-enyl-4-methoxybenzene,20574-98-5,C=CCCc1ccc(OC)cc1,0.016393637,5.84,toxic,52.3,1,4
3-(4-methoxyphenyl)propan-1-ol,5406-18-8,COc1ccc(CCCO)cc1,0.142647653,5.36,non_toxic,122,1,7
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate,2157488-46-3,COC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1,0.0111476,5.92,toxic,203.9,1,13
1-cyclohexyl-4-ethylbenzene,4501-39-7,CCc1ccc(C2CCCCC2)cc1,0.004365276,5.43,toxic,103,1,2
1-(chloromethyl)-4-ethylbenzene,1467-05-6,CCc1ccc(CCl)cc1,0.015912828,6.05,toxic,117,1,2
2-ethyl-9H-fluorene,1207-20-1,CCc1ccc2c(c1)Cc1ccccc1-2,0.010282853,5.55,toxic,134.8,1,2
2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene,1030825-20-7,Cc1ccc(Br)cc1Cc1ccc(-c2ccc(F)cc2)s1,0.001101954,5.96,toxic,190.4,1,9
1-[4-(2-phenylethyl)phenyl]ethanone,785-78-4,CC(=O)c1ccc(CCc2ccccc2)cc1,0.014668817,5.58,toxic,140,1,9
2-(3-phenylpropyl)pyridine,2110-18-1,c1ccc(CCCc2ccccn2)cc1,0.014217469,5.84,toxic,122.7,1,5
1-tert-butyl-4-(2-phenylethyl)benzene  ,2227355-48-6,CC(C)(C)c1ccc(CCc2ccccc2)cc1,0.004648334,5.92,toxic,137.3,1,9
1-benzyl-2-phenylbenzimidazole  ,2443386-55-6,Cc1cc(C)c2nc(C3CCCCC3)n(Cc3ccccc3)c2c1,0.001455583,5.7,toxic,165.5,1,1
"2,5,6-trimethyl-1,3-benzothiazole  ",2443387-73-1,Cc1cc2nc(-c3ccccc3)sc2c(C)c1C,0.003341892,5.79,toxic,175.4,1,18
"5,6-dimethyl-2-phenyl-1,3-benzoxazole  ",2443387-04-8,Cc1cc2nc(-c3ccccc3)oc2cc1C,0.009020722,5.84,toxic,124.9,1,17
"1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one  ",2443387-81-1,Cc1cc(C)c2c(c1)C(C)(CC(F)(F)F)C(=O)N2C,0.017254102,10.19,toxic,152.9,1,1
"diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate  ",2443387-82-2,COC(=O)C1(C(=O)OC)CC(=O)N(C)c2c(C)cc(C)cc21,0.121264277,10.04,toxic,150.3,1,20
"methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate",1235-74-1,COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12,0.003441796,5.49,toxic,188.5,1,21
methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate,55689-64-0,COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,0.035835336,5.12,toxic,169.4,1,5
hexylbenzene,1077-16-3,CCCCCCc1ccccc1,0.012256288,5.95,toxic,92.4,1,6
"((S)-1-formyl-pentyl)-carbamic acid 2-(4-methoxy-phenyl)-1,1-dimethyl-ethyl ester",3025345-61-0,COc1ccc(CCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1,0.020305602,6.34,toxic,214.7,1,7
"2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide  ",2459764-19-1,CCc1ccc(CCNC(=O)C2CC(F)(F)C2)cc1,0.027098765,6.3,toxic,154.3,1,"2,7"
(4-ethylphenyl)methyl benzoate  ,90139-21-2,CCc1ccc(COC(=O)c2ccccc2)cc1,0.016713476,5.73,toxic,130.5,1,2
3-phenylpropyl 3-(4-methoxyphenyl)propanoate  ,783321-27-7,COc1ccc(CCC(=O)OCCCc2ccccc2)cc1,0.008285149,5.88,toxic,164.4,1,7
1-(2-phenylethyl)-4-propan-2-ylbenzene  ,38842-20-5,CC(C)c1ccc(CCc2ccccc2)cc1,0.005622683,5.92,toxic,125.1,1,8
"1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione",17418-58-5,Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,0.014488845,7.23,toxic,155.8,-1,-1
"1,4-diamino-2-methoxyanthracene-9,10-dione",2872-48-2,COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O,0.123108072,9.26,toxic,161.1,-1,-1
2-naphthalen-2-ylnaphthalene,612-78-2,c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1,0.001053536,5.66,toxic,169,-1,-1
"8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one",16294-75-0,O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34,0.000894706,5.41,toxic,207.3,-1,-1
"1,4-diamino-9,10-dioxoanthracene-2,3-dicarbonitrile",81-41-4,N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O,0.116500852,9.55,toxic,161.9,-1,-1
2-naphthalen-2-yl-2-oxoacetic acid,14289-45-3,O=C(O)C(=O)c1ccc2ccccc2c1,0.048625447,5.72,toxic,114.6,-1,-1
"anthracene-1,8,9-triol",480-22-8,Oc1cccc2cc3cccc(O)c3c(O)c12,0.016787542,5.93,toxic,117.8,-1,-1
"1,3,6,8-tetraethynylpyrene",870259-02-2,C#Cc1cc(C#C)c2ccc3c(C#C)cc(C#C)c4ccc1c2c43,0.003407857,4.95,toxic,158.9,-1,-1
4-oxo-1H-benzo[h]quinoline-3-carboxylic acid,51726-83-1,O=C(O)c1c[nH]c2c(ccc3ccccc32)c1=O,0.046899866,5.71,toxic,133.4,-1,-1
"1,4,5,8-tetraaminoanthracene-9,10-dione",2475-45-8,Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O,0.168269728,9.42,toxic,181.5,-1,-1
N-phenylphenanthren-9-amine,3920-79-4,c1ccc(Nc2cc3ccccc3c3ccccc23)cc1,0.001453851,4.79,toxic,156.4,-1,-1
"naphthalene-2,3-diamine",771-97-1,Nc1cc2ccccc2cc1N,0.066464687,9.35,toxic,83.5,-1,-1
"hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene",191-24-2,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0.000787414,5.21,toxic,147.3,-1,-1
4-amino-3-hydroxynaphthalene-1-sulfonic acid,116-63-2,Nc1c(O)cc(S(=O)(=O)O)c2ccccc12,0.091634824,7.52,toxic,132.2,-1,-1
"naphthalene-2,3-diol",92-44-4,Oc1cc2ccccc2cc1O,0.043491052,6.8,toxic,124.2,-1,-1
3-aminonaphthalen-2-ol,5417-63-0,Nc1cc2ccccc2cc1O,0.044710162,7.47,toxic,97.6,-1,-1
"1-aminoanthracene-9,10-dione",82-45-1,Nc1cccc2c1C(=O)c1ccccc1C2=O,0.037294647,7.44,toxic,140.6,-1,-1
"2-bromoanthracene-9,10-dione",572-83-8,O=C1c2ccccc2C(=O)c2cc(Br)ccc21,0.009907546,5.69,toxic,195.8,-1,-1
"2,6-dihydroxyanthracene-9,10-dione",84-60-6,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,0.060087469,5.84,toxic,122.3,-1,-1
"1,5-diaminoanthracene-9,10-dione",129-44-2,Nc1cccc2c1C(=O)c1cccc(N)c1C2=O,0.092364405,9.05,toxic,141.4,-1,-1
"9,10-dioxoanthracene-2-carboxylic acid",117-78-2,O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0.056960162,6.1,toxic,146,-1,-1
"triphenylene-2,3,6,7,10,11-hexol",4877-80-9,Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O,0.011859485,5.89,toxic,198.5,-1,-1
3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid,3737-95-9,O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O,0.003925148,0.45,toxic,248.3,-1,-1
"1,4-dihydroxynaphthalene-2-carboxylic acid",31519-22-9,O=C(O)c1cc(O)c2ccccc2c1O,0.052895207,5.88,toxic,112.6,-1,-1
"1,8-dichloroanthracene-9,10-dione",82-43-9,O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21,0.00667413,5.54,toxic,148.9,-1,-1
"2,6-diaminoanthracene-9,10-dione",131-14-6,Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O,0.065490022,9.38,toxic,167.5,-1,-1
"3,6-dibromophenanthrene-9,10-dione",53348-05-3,O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21,0.00545892,6.02,toxic,228.1,-1,-1
"2,7-dibromophenanthrene-9,10-dione",84405-44-7,O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21,0.007688696,5.67,toxic,184.8,-1,-1
"1,4-bis(methylamino)anthracene-9,10-dione",2475-44-7,CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O,0.032604742,9.05,toxic,134.4,-1,-1
"naphthalene-1,4-diol",571-60-8,Oc1ccc(O)c2ccccc12,0.032193869,6.75,toxic,93,-1,-1
"2-tert-butylanthracene-9,10-dione",84-47-9,CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0.008950225,5.52,toxic,135.1,-1,-1
"1,5-dihydroxyanthracene-9,10-dione",117-12-4,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,0.09241647,6.62,toxic,155.1,-1,-1
"1,5-dichloroanthracene-9,10-dione",82-46-2,O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21,0.010678016,5.63,toxic,207.8,-1,-1
"1-nitroanthracene-9,10-dione",82-34-8,O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-],0.04465648,8.16,toxic,146,-1,-1
"6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione",14918-69-5,O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21,0.030738392,6.91,toxic,129.6,-1,-1
"1-amino-4-hydroxyanthracene-9,10-dione",116-85-8,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0.082883331,7.76,toxic,148.5,-1,-1
"2-phenylanthracene-9,10-dione",6485-97-8,O=C1c2ccccc2C(=O)c2cc(-c3ccccc3)ccc21,0.005271562,5.19,toxic,167.3,-1,-1
3-bromobenzo[b]phenalen-7-one,81-96-9,O=C1c2ccccc2-c2ccc(Br)c3cccc1c23,0.003427628,5.62,toxic,163.1,-1,-1
"7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone",81-33-4,O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O,0.01918513,5.11,toxic,208.2,-1,-1
"pyrene-4,5-dione",6217-22-7,O=c1c(=O)c2cccc3ccc4cccc1c4c32,0.032934178,5.91,toxic,143.4,-1,-1
"1-(methylamino)anthracene-9,10-dione",82-38-2,CNc1cccc2c1C(=O)c1ccccc1C2=O,0.036104903,7.5,toxic,176.1,-1,-1
"1,4-difluoroanthracene-9,10-dione",28736-42-7,O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21,0.022378871,5.87,toxic,104,-1,-1
"1,3-dihydroxynaphthalene-2-carboxylic acid",3147-58-8,O=C(O)c1c(O)cc2ccccc2c1O,0.059054652,5.79,toxic,140.1,-1,-1
"1,4-bis(4-methylanilino)anthracene-9,10-dione",128-80-3,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1,0.000587539,9.59,toxic,244.1,-1,-1
1-aminonaphthalen-2-ol,2834-92-6,Nc1c(O)ccc2ccccc12,0.061835058,7.69,toxic,123.2,-1,-1
10-(10-oxoanthracen-9-ylidene)anthracen-9-one,434-85-5,O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21,0.001656765,5.07,toxic,222.1,-1,-1
"2,3,6,7,10,11-hexamethoxytriphenylene",808-57-1,COc1cc2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2cc1OC,0.003091447,6.02,toxic,236.3,-1,-1
"1,4-dichloroanthracene-9,10-dione",602-25-5,O=C1c2ccccc2C(=O)c2c(Cl)ccc(Cl)c21,0.010987771,6.28,toxic,174.4,-1,-1
"2-hydroxyanthracene-9,10-dione",605-32-3,O=C1c2ccccc2C(=O)c2cc(O)ccc21,0.047188834,8.54,toxic,137.9,-1,-1
phenanthren-9-amine,947-73-9,Nc1cc2ccccc2c2ccccc12,0.016632605,7.56,toxic,116,-1,-1
"5,8-dihydroxynaphthalene-1,4-dione",475-38-7,O=C1C=CC(=O)c2c(O)ccc(O)c21,0.281502294,6.58,toxic,110.3,-1,-1
"pentacene-5,7,12,14-tetrone",23912-79-0,O=c1c2ccccc2c(=O)c2cc3c(=O)c4ccccc4c(=O)c3cc12,0.022396286,5.65,toxic,178.1,-1,-1
"nonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene",188-94-3,c1ccc2c(c1)=c1ccc3c4ccc5c6c(ccc(c7ccc=2c1c37)c64)=c1ccccc1=5,0.000236304,4.81,toxic,230.8,-1,-1
"11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone",118129-60-5,O=C1OC(=O)c2cc(Br)c3c4ccc5c6c(cc(Br)c(c7ccc1c2c73)c64)C(=O)OC5=O,0.002139878,5.49,toxic,296.6,-1,-1
"1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione",81-55-0,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0.072955706,5.76,toxic,180.1,-1,-1
"1,4,5,8-tetrachloroanthracene-9,10-dione",81-58-3,O=C1c2c(Cl)ccc(Cl)c2C(=O)c2c(Cl)ccc(Cl)c21,0.004002983,5.47,toxic,173.7,-1,-1
"phenanthro[9,10-b]pyrazine",217-68-5,c1ccc2c(c1)c1ccccc1c1nccnc21,0.010456833,5.5,toxic,88.2,-1,-1
"1-(2,3-dihydroxynaphthalen-1-yl)naphthalene-2,3-diol",39215-21-9,Oc1cc2ccccc2c(-c2c(O)c(O)cc3ccccc23)c1O,0.007480025,6,toxic,206,-1,-1
"1-bromoanthracene-9,10-dione",632-83-7,O=C1c2ccccc2C(=O)c2c(Br)cccc21,0.027827625,5.89,toxic,172,-1,-1
benzo[b]triphenylene,215-58-7,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,0.00060608,5.47,toxic,104,-1,-1
perylene-3-carbaldehyde,35438-63-2,O=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43,0.002075377,5.46,toxic,177.8,-1,-1
"1-nitro-9,10-dioxoanthracene-2-carboxylic acid",128-67-6,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-],0.061920862,8.64,toxic,160,-1,-1
"1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione",82-22-4,O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21,0.004246588,4.38,toxic,211.5,-1,-1
"nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione",128-64-3,O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1ccccc1C5=O,0.000132983,4.84,toxic,224,-1,-1
"7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone",5521-31-3,CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O,0.010579044,5.27,toxic,251.7,-1,-1
"9,10-dioxoanthracene-2,3-dicarboxylic acid",27485-15-0,O=C(O)c1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O,0.10522173,5.47,toxic,184.9,-1,-1
"3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione",39674-97-0,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,0.178938673,5.53,toxic,148.2,-1,-1
"3,9-dibromoperylene",56752-35-3,Brc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43,0.000271388,5.74,toxic,197.9,-1,-1
"N-(4-hydroxy-9,10-dioxoanthracen-1-yl)acetamide",7323-62-8,CC(=O)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0.054093736,7.85,toxic,172.2,-1,-1
"1-amino-2,4-dibromoanthracene-9,10-dione",81-49-2,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,0.023749206,7.18,toxic,227,-1,-1
"perylene-3,9-dicarboxylic acid",6364-19-8,O=C(O)c1ccc2c3cccc4c(C(=O)O)ccc(c5cccc1c52)c43,0.002651106,5.26,toxic,144,-1,-1
"1,8-dinitroanthracene-9,10-dione",129-39-5,O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-],0.036984791,9.44,toxic,171.9,-1,-1
"2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone",81-77-6,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12,0.005631142,5.09,toxic,235.9,-1,-1
"2-amino-3-methylnaphthalene-1,4-dione",7427-09-0,CC1=C(N)C(=O)c2ccccc2C1=O,0.142997441,9.52,toxic,125.7,-1,-1
"1,4-dihydroxynaphthalene-2,3-dicarbonitrile",1018-79-7,N#Cc1c(C#N)c(O)c2ccccc2c1O,0.030384027,5.9,toxic,132.7,-1,-1
2-[10-(dicyanomethylidene)-3-ethenylanthracen-9-ylidene]propanedinitrile,1612793-07-3,C=Cc1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1,0.021073306,5.7,toxic,150.8,-1,-1
"15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone",130-20-1,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,0.00170146,5.16,toxic,280.3,-1,-1
"perylene-3,4,9,10-tetracarboxylic acid",81-32-3,O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c25)c43,0.002599242,5.49,toxic,244.3,-1,-1
anthracen-9-ol,529-86-2,Oc1c2ccccc2cc2ccccc12,0.012126749,8,toxic,138.2,-1,-1
"16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione",475-71-8,O=c1c2ccccc2c2nc3ccc4c(=O)c5ccccc5c5nc6ccc1c2c6c3c45,0.002179885,5.11,toxic,214.1,-1,-1
"triphenylene-2,3,6,7,10,11-hexathiol",100077-38-1,Sc1cc2c3cc(S)c(S)cc3c3cc(S)c(S)cc3c2cc1S,0.000666708,5.87,toxic,247.8,-1,-1
"2,2-dihydroxyindene-1,3-dione",485-47-2,O=C1c2ccccc2C(=O)C1(O)O,0.581103724,5.54,non_toxic,111.3,-1,-1
fluoren-9-one,486-25-9,O=C1c2ccccc2-c2ccccc21,0.022102345,5.7,toxic,80.3,-1,-1
"9,9-dimethylfluorene",4569-45-3,CC1(C)c2ccccc2-c2ccccc21,0.012061377,5.62,toxic,105.6,-1,-1
"(9,9-dimethylfluoren-2-yl)boronic acid",333432-28-3,CC1(C)c2ccccc2-c2ccc(B(O)O)cc21,0.090140209,5.9,toxic,143.5,-1,-1
"2,7-dibromofluoren-9-one",14348-75-5,O=C1c2cc(Br)ccc2-c2ccc(Br)cc21,0.006057398,5.8,toxic,169.7,-1,-1
4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol,3236-71-3,Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,0.002661124,6.56,toxic,164.4,-1,-1
2-bromofluoren-9-one,3096-56-8,O=C1c2ccccc2-c2ccc(Br)cc21,0.005180885,6.09,toxic,180.9,-1,-1
"9,9'-spirobi[fluorene]-2-ylboronic acid",236389-21-2,OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2,0.012599586,5.23,toxic,212.8,-1,-1
fluoranthene,206-44-0,c1ccc2c(c1)-c1cccc3cccc-2c13,0.005152865,5.26,toxic,96.7,-1,-1
N-fluoren-9-ylidenehydroxylamine,2157-52-0,ON=C1c2ccccc2-c2ccccc21,0.024429587,5.74,toxic,130.9,-1,-1
9-oxofluorene-4-carboxylic acid,6223-83-2,O=C(O)c1cccc2c1-c1ccccc1C2=O,0.040309016,5.42,toxic,155.8,-1,-1
4-[9-(4-aminophenyl)fluoren-9-yl]aniline,15499-84-0,Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1,0.002100021,9.07,toxic,195,-1,-1
fluoren-9-ylidenehydrazine,13629-22-6,NN=C1c2ccccc2-c2ccccc21,0.041696392,9.82,toxic,127.8,-1,-1
4-[9-(4-amino-3-fluorophenyl)fluoren-9-yl]-2-fluoroaniline,127926-65-2,Nc1ccc(C2(c3ccc(N)c(F)c3)c3ccccc3-c3ccccc32)cc1F,0.002002841,8.81,toxic,208.8,-1,-1
9-hydroxyfluorene-9-carboxylic acid,467-69-6,O=C(O)C1(O)c2ccccc2-c2ccccc21,0.060276765,5.91,toxic,128.7,-1,-1
"1,1,3-trimethyl-3-phenyl-2H-indene",3910-35-8,CC1(C)CC(C)(c2ccccc2)c2ccccc21,0.003767212,5.48,toxic,156.7,-1,-1
trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium,2648079-79-0,FC(F)(F)[S+]1c2ccccc2Sc2ccccc21.O=S(=O)([O-])C(F)(F)F,0.004619987,6.03,toxic,241,-1,-1
4-phenylbenzoyl fluoride,2714-87-6,O=C(F)c1ccc(-c2ccccc2)cc1,0.011443714,6.6,toxic,96,-1,-1
(2-bromophenyl) trifluoromethanesulfonate,129112-25-0,O=S(=O)(Oc1ccccc1Br)C(F)(F)F,0.033377959,6.35,toxic,200.9,-1,-1
"2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole",192198-85-9,c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1,1.32E-05,4.97,toxic,347.1,-1,-1
"3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-4,9,14-tricarbaldehyde",2243590-42-1,O=Cc1cc2c(s1)c1cc(C=O)sc1c1cc(C=O)sc21,0.0051462,5.97,toxic,178.4,-1,-1
"1-iodo-4-[1,2,2-tris(4-iodophenyl)ethenyl]benzene",299914-63-9,Ic1ccc(C(=C(c2ccc(I)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1,9.07E-05,5.77,toxic,443.8,-1,-1
"N,N'-bis(2-phenylphenyl)oxamide",21022-17-3,O=C(Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1,0.002817738,10.26,toxic,214.6,-1,-1
"4-[2,4,5-tris(4-formylphenyl)phenyl]benzaldehyde",883835-33-4,O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)c(-c3ccc(C=O)cc3)cc2-c2ccc(C=O)cc2)cc1,0.000257377,5.55,toxic,302.4,-1,-1
4-bis(4-carboxyphenyl)phosphorylbenzoic acid,807-19-2,O=C(O)c1ccc(P(=O)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1,0.060708181,6.08,toxic,221.5,-1,-1
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,486-66-8,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.023952084,6.03,toxic,163.1,-1,-1
2-hydroxy-2-methyl-1-phenylpropan-1-one,7473-98-5,CC(C)(O)C(=O)c1ccccc1,0.089614893,5.93,non_toxic,106.9,-1,-1
"(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",480-41-1,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.022889391,5.98,toxic,142.9,-1,-1
"naphthalene-1,4-dione",130-15-4,O=C1C=CC(=O)c2ccccc21,0.086301568,6.03,toxic,110.5,-1,-1
[chloro(diphenyl)methyl]benzene,76-83-5,ClC(c1ccccc1)(c1ccccc1)c1ccccc1,0.002049543,5.85,toxic,177,-1,-1
"5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione",2420-87-3,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0.026240388,5.72,toxic,130,-1,-1
(2-hydroxy-4-methoxyphenyl)-phenylmethanone,131-57-7,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.05047084,8.01,toxic,167.7,-1,-1
"2-tert-butylbenzene-1,4-diol",1948-33-0,CC(C)(C)c1cc(O)ccc1O,0.066591786,6.52,toxic,107.1,-1,-1
2-phenylphenol,90-43-7,Oc1ccccc1-c1ccccc1,0.015979025,5.99,toxic,109.1,-1,-1
2-(2-amino-3-methoxyphenyl)chromen-4-one,167869-21-8,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,0.019539668,7.24,toxic,165.6,-1,-1
"1,2-dihydroxyanthracene-9,10-dione",72-48-0,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0.090392492,6.27,toxic,136.4,-1,-1
2-phenylchromen-4-one,525-82-6,O=c1cc(-c2ccccc2)oc2ccccc12,0.015346878,6.09,toxic,151,-1,-1
"5,7-dihydroxy-2-phenylchromen-4-one",480-40-0,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,0.020538166,6.09,toxic,146.7,-1,-1
"phenanthrene-9,10-dione",84-11-7,O=C1C(=O)c2ccccc2-c2ccccc21,0.023096614,5.93,toxic,90.4,-1,-1
"5,6,7-trihydroxy-2-phenylchromen-4-one",491-67-8,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,0.037344021,5.94,toxic,111.2,-1,-1
2-hydroxynaphthalene-1-carbaldehyde,708-06-5,O=Cc1c(O)ccc2ccccc12,0.049674317,7.67,toxic,88.2,-1,-1
N-phenylnaphthalen-2-amine,135-88-6,c1ccc(Nc2ccc3ccccc3c2)cc1,0.003341125,5.09,toxic,100.4,-1,-1
4-oxo-1H-quinoline-2-carboxylic acid,492-27-3,O=C(O)c1cc(=O)c2ccccc2[nH]1,0.107253344,5.54,non_toxic,118.3,-1,-1
tert-butylbenzene,98-06-6,CC(C)(C)c1ccccc1,0.021377859,6.31,toxic,85.1,-1,-1
1-bromo-4-phenylbenzene,92-66-0,Brc1ccc(-c2ccccc2)cc1,0.006032063,5.56,toxic,144.3,-1,-1
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one,485-72-3,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,0.030870485,8.33,toxic,206.5,-1,-1
"(2,4-dihydroxyphenyl)-phenylmethanone",131-56-6,O=C(c1ccccc1)c1ccc(O)cc1O,0.054214934,6.17,toxic,140.9,-1,-1
xanthen-9-one,90-47-1,O=c1c2ccccc2oc2ccccc12,0.034931504,5.57,toxic,129.6,-1,-1
4-chloro-3-(trifluoromethyl)aniline,320-51-4,Nc1ccc(Cl)c(C(F)(F)F)c1,0.016128649,7.58,toxic,127.9,-1,-1
3-chloro-4-fluoroaniline,367-21-5,Nc1ccc(F)c(Cl)c1,0.055449351,7.75,toxic,126.4,-1,-1
2-(4-chlorophenoxy)-2-methylpropanoic acid,882-09-7,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.021005201,5.9,toxic,84.1,-1,-1
"5-chloro-2-(2,4-dichlorophenoxy)phenol",3380-34-5,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.003775849,5.92,toxic,167.2,-1,-1
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone,2958-36-3,Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl,0.010192344,7.65,toxic,156.5,-1,-1
(4-chloro-2-fluorophenyl)boronic acid,160591-91-3,OB(O)c1ccc(Cl)cc1F,0.645509332,6.18,non_toxic,145.1,-1,-1
"5-fluoro-1H-indole-2,3-dione",443-69-6,O=C1Nc2ccc(F)cc2C1=O,0.246498399,9.95,toxic,77.3,-1,-1
5-bromo-1H-indole,10075-50-0,Brc1ccc2[nH]ccc2c1,0.019370139,5.79,toxic,117.9,-1,-1
(2-amino-5-chlorophenyl)-phenylmethanone,719-59-5,Nc1ccc(Cl)cc1C(=O)c1ccccc1,0.023362679,7.85,toxic,127.2,-1,-1
5-bromo-1H-indole-2-carboxylic acid,7254-19-5,O=C(O)c1cc2cc(Br)ccc2[nH]1,0.029641839,5.68,toxic,124.7,-1,-1
3-bromo-9H-carbazole,1592-95-6,Brc1ccc2[nH]c3ccccc3c2c1,0.009055191,5.39,toxic,151.4,-1,-1
"4-(4-chlorophenyl)-1,3-thiazol-2-amine",2103-99-3,Nc1nc(-c2ccc(Cl)cc2)cs1,0.020210943,7.62,toxic,134.6,-1,-1
(4-chlorophenyl)-(4-hydroxyphenyl)methanone,42019-78-3,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,0.02266515,5.9,toxic,111.2,-1,-1
bis(4-bromophenyl)methanone,3/2/3988,O=C(c1ccc(Br)cc1)c1ccc(Br)cc1,0.00608571,5.85,toxic,192.7,-1,-1
"2,8-dibromodibenzothiophene",31574-87-5,Brc1ccc2sc3ccc(Br)cc3c2c1,0.002234706,5.92,toxic,169.9,-1,-1
5-chloro-7-iodoquinolin-8-ol,130-26-7,Oc1c(I)cc(Cl)c2cccnc12,0.026962565,5.95,toxic,199.8,-1,-1
1-fluoro-2-phenylbenzene,321-60-8,Fc1ccccc1-c1ccccc1,0.015334249,6.16,toxic,97.4,-1,-1
2-(trifluoromethyl)thioxanthen-9-one,1693-28-3,O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12,0.004101064,5.8,toxic,148.5,-1,-1
5-bromoquinolin-8-ol,1198-14-7,Oc1ccc(Br)c2cccnc12,0.040912935,6.19,toxic,146.3,-1,-1
8-hydroxy-7-iodoquinoline-5-sulfonic acid,547-91-1,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,0.067440907,7.92,toxic,220.7,-1,-1
methyl 5-bromo-1H-indole-3-carboxylate,773873-77-1,COC(=O)c1c[nH]c2ccc(Br)cc12,0.028477958,6.09,toxic,187.7,-1,-1
8-bromonaphthalene-1-carboxylic acid,1729-99-3,O=C(O)c1cccc2cccc(Br)c12,0.023216851,5.74,toxic,194.3,-1,-1
2-(4-fluorobenzoyl)benzoic acid,7649-92-5,O=C(O)c1ccccc1C(=O)c1ccc(F)cc1,0.016771799,6.07,toxic,152.3,-1,-1
"1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene",434-90-2,Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F,0.003789693,6.13,toxic,210.9,-1,-1
"5,7-dichloroquinolin-8-ol",773-76-2,Oc1c(Cl)cc(Cl)c2cccnc12,0.022162492,5.46,toxic,89.3,-1,-1
2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide,188425-85-6,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,0.001670574,10.07,toxic,187.9,-1,-1
"2,2-difluoro-2-phenylacetic acid",360-03-2,O=C(O)C(F)(F)c1ccccc1,0.083511051,6.25,toxic,142.9,-1,-1
cyclopropanamine,765-30-0,NC1CC1,0.482909957,10.38,non_toxic,21.2,-1,-1
hexanal,66-25-1,CCCCCC=O,0.098194343,6.05,non_toxic,88,-1,-1
piperazin-2-one,5625-67-2,O=C1CNCCN1,1.846808344,10.15,non_toxic,56.9,-1,-1
(2S)-2-amino-3-hydroxypropanoic acid,56-45-1,NC(CO)C(=O)O,2.405320396,4.07,non_toxic,56.9,-1,-1
4-methylaniline,106-49-0,Cc1ccc(N)cc1,0.124424937,8.18,non_toxic,67.1,1,1
pyridin-3-ylmethanol,100-55-0,OCc1cccnc1,0.354613603,5.97,non_toxic,60.8,1,2
trimethyl(prop-2-ynyl)silane,13361-64-3,C#CC[Si](C)(C)C,0.101641632,6,non_toxic,77.3,1,3
trimethyl(prop-2-enyl)silane,762-72-1,C=CC[Si](C)(C)C,0.045456207,5.68,non_toxic,73.8,1,3
"(2R,6S)-2,6-dimethylmorpholine",6485-55-8,CC1CNCC(C)O1,0.268075719,10.06,non_toxic,108.9,1,"3,5"
(2S)-pyrrolidine-2-carboxylic acid,147-85-3,O=C(O)C1CCCN1,0.940841647,4.4,non_toxic,90.5,1,7
(1S)-1-phenylethanamine,2627-86-3,CC(N)c1ccccc1,0.065783137,9.54,non_toxic,101.6,-1,-1
1-pyridin-4-ylethanone,1122-54-9,CC(=O)c1ccncc1,0.167127189,5.57,non_toxic,46.9,-1,-1
"2-chloro-N,N-dimethylacetamide",2675-89-0,CN(C)C(=O)CCl,0.361064478,6.37,non_toxic,63.3,-1,-1
1-pyridin-2-ylethanone,1122-62-9,CC(=O)c1ccccn1,0.15342782,5.73,non_toxic,97.7,-1,-1
"N,N-dimethylaniline",121-69-7,CN(C)c1ccccc1,0.067522962,8.46,non_toxic,75,-1,-1
"N,N-dimethylpyridin-4-amine",1122-58-3,CN(C)c1ccncc1,0.183497281,8.24,non_toxic,108.5,-1,-1
methylsulfanylbenzene,100-68-5,CSc1ccccc1,0.044435901,5.83,toxic,89,-1,-1
"N,N'-Diisopropylcarbodiimide",693-13-0,CC(C)N=C=NC(C)C,0.104289037,6.22,non_toxic,73.5,-1,-1
"5-methyl-1,2-oxazole-3-carboxylic acid",3405-77-4,Cc1cc(C(=O)O)no1,0.176551358,6.03,non_toxic,91.9,-1,-1
N-ethyl-N-propan-2-ylpropan-2-amine,7087-68-5,CCN(C(C)C)C(C)C,0.047556905,10.06,non_toxic,83.2,1,"4,7"
Isobutylbenzene,538-92-2,CC(C)Cc1ccccc1,0.021527367,6.26,toxic,89.8,1,4
1-(4-aminophenyl)ethanone,99-92-3,CC(=O)c1ccc(N)cc1,0.11415502,7.43,non_toxic,39.8,-1,-1
4-ethoxyphenol,622-62-8,CCOc1ccc(O)cc1,0.093043596,5.96,toxic,72.9,-1,-1
methyl cyclohexanecarboxylate,4630-82-4,COC(=O)C1CCCCC1,0.089379837,6,non_toxic,79.4,-1,-1
cyclohexanecarbonyl chloride,2719-27-9,O=C(Cl)C1CCCCC1,0.048100447,6.14,toxic,111.8,-1,-1
"2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine",6674-22-2,C1CCC2=NCCCN2CC1,0.11967624,9.98,non_toxic,75.5,-1,-1
2-(4-hydroxyphenyl)acetic acid,156-38-7,O=C(O)Cc1ccc(O)cc1,0.205011716,6.02,non_toxic,102.7,-1,-1
1-phenylethyl acetate,93-92-5,CC(=O)OC(C)c1ccccc1,0.047264423,6.12,toxic,86.2,-1,-1
ethyl 4-aminobenzoate,94-09-7,CCOC(=O)c1ccc(N)cc1,0.167075778,7.59,toxic,106.6,-1,-1
benzyl 2-hydroxyacetate,30379-58-9,O=C(CO)OCc1ccccc1,0.266579784,6.47,non_toxic,99.1,-1,-1
"2-bromo-N,N-dimethylacetamide",5468-77-9,CN(C)C(=O)CBr,0.219448293,5.94,non_toxic,100.1,-1,-1
3-phenylcyclohex-2-en-1-one,10345-87-6,O=C1C=C(c2ccccc2)CCC1,0.024757676,5.27,toxic,97.6,-1,-1
ethyl 4-cyanobenzoate,7153-22-2,CCOC(=O)c1ccc(C#N)cc1,0.077210369,5.66,toxic,123.4,-1,-1
methyl 4-ethoxybenzoate,23676-08-6,CCOc1ccc(C(=O)OC)cc1,0.072199267,6.14,toxic,127.8,-1,-1
4-bromobutanoyl chloride,927-58-2,O=C(Cl)CCCBr,0.069017306,6.2,non_toxic,118.1,-1,-1
1-methyl-4-(4-methylphenoxy)benzene,1579-40-4,Cc1ccc(Oc2ccc(C)cc2)cc1,0.007187687,6.12,toxic,136.4,-1,-1
phenylmethoxymethylbenzene,103-50-4,c1ccc(COCc2ccccc2)cc1,0.011782766,5.69,toxic,106.4,1,"5,7"
1-(4-bromophenyl)ethanone,99-90-1,CC(=O)c1ccc(Br)cc1,0.034553888,5.93,toxic,117.1,-1,-1
propan-2-yl (NE)-N-propan-2-yloxycarbonyliminocarbamate,2446-83-5,CC(C)OC(=O)N=NC(=O)OC(C)C,0.020852811,6.21,toxic,138.9,-1,-1
(2S)-2-acetamido-3-phenylpropanoic acid,2018-61-3,CC(=O)NC(Cc1ccccc1)C(=O)O,0.27587369,5.79,non_toxic,112.3,1,6
(1S)-N-benzyl-1-phenylethanamine,17480-69-2,CC(NCc1ccccc1)c1ccccc1,0.019670845,10.07,toxic,142.2,1,"2,4"
"4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile",214360-44-8,CC1(C)COB(c2ccc(C#N)cc2)OC1,0.070589922,5.77,non_toxic,157.9,-1,-1
benzyl 2-bromoacetate,5437-45-6,O=C(CBr)OCc1ccccc1,0.084978435,6.28,toxic,160,1,6
methyl 3-bromo-2-methylbenzoate,99548-54-6,COC(=O)c1cccc(Br)c1C,0.024671561,6.27,non_toxic,144.8,-1,-1
methyl 2-(2-bromophenyl)acetate,57486-69-8,COC(=O)Cc1ccccc1Br,0.06070031,6.06,toxic,146.6,1,5
"2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide",137-58-6,CCN(CC)CC(=O)Nc1c(C)cccc1C,0.032254195,8.72,toxic,134.1,1,6
[2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate,59721-16-3,CN(C)C(=O)COC(=O)Cc1ccc(O)cc1,0.525430343,7.67,non_toxic,134.3,-1,-1
"2-ethoxy-1,2-diphenylethanone",574-09-4,CCOC(C(=O)c1ccccc1)c1ccccc1,0.007946958,5.83,toxic,117,-1,-1
"9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",58-63-9,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,4.477733844,5.78,non_toxic,173.4,1,"16,18"
N-benzyl-2-chloroquinazolin-4-amine,157864-32-9,Clc1nc(NCc2ccccc2)c2ccccc2n1,0.008203924,7.62,toxic,163,1,6
"(6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",957-68-6,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,0.688071032,3.81,toxic,181.7,-1,-1
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid,82717-96-2,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)O,0.125144155,3.99,toxic,177.9,-1,-1
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride,318-98-9,CC(C)NCC(O)COc1cccc2ccccc12.Cl,0.043287528,9.69,toxic,150,-1,-1
2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoic acid,1221722-10-6,Cc1c(C(=O)O)cccc1-c1ccc(OC(F)(F)F)cc1,0.006520538,6.15,toxic,146.1,1,1
"(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",130-95-0,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,0.019746853,10.29,toxic,178.7,1,"3,4"
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,85721-33-1,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.082534095,4.51,toxic,197.8,-1,-1
"4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide",71125-38-7,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0.091355814,7.09,toxic,224.1,-1,-1
"1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate",40291-26-7,O=C(ON1C(=O)CCC1=O)C1CCC(=O)N1C(=O)OCc1ccccc1,0.141922763,5.74,toxic,209.2,-1,-1
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrate;dihydrochloride,6398-98-7,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O,0.00613475,7.76,toxic,274.3,-1,-1
sodium;nitrite,7632-00-0,O=N[O-].[Na+],5.286354747,6.17,non_toxic,58.1,-1,-1
benzonitrile,100-47-0,N#Cc1ccccc1,0.080503842,6.13,non_toxic,72.8,-1,-1
"cyclohexa-2,5-diene-1,4-dione",106-51-4,O=C1C=CC(=O)C=C1,0.551953467,6.22,toxic,58.7,-1,-1
"benzene-1,4-diol",123-31-9,Oc1ccc(O)cc1,0.159291006,6.44,non_toxic,57.8,-1,-1
4-fluoroaniline,371-40-4,Nc1ccc(F)cc1,0.188955778,7.62,non_toxic,89.4,-1,-1
6-fluoropyridin-3-amine,1827-27-6,Nc1ccc(F)nc1,0.309156114,7.9,non_toxic,65.4,-1,-1
potassium;2-methylpropan-2-olate,865-47-4,CC(C)(C)[O-].[K+],4.23613109,6.03,non_toxic,72.5,-1,-1
"2,4-difluoropyridine",34941-90-7,Fc1ccnc(F)c1,0.157032985,5.48,non_toxic,72.9,-1,-1
(NE)-N-benzylidenehydroxylamine,622-31-1,ON=Cc1ccccc1,0.139917355,6.18,non_toxic,84.2,-1,-1
sodium;perchlorate,7601-89-0,[Na+].[O-][Cl+3]([O-])([O-])[O-],1038.361913,6.14,non_toxic,66.7,-1,-1
pyridine-3-carboxylic acid,59-67-6,O=C(O)c1cccnc1,0.149514549,6.02,non_toxic,72.3,-1,-1
4-methoxyaniline,104-94-9,COc1ccc(N)cc1,0.119454547,7.88,non_toxic,98.5,-1,-1
4-amino-1H-imidazole-5-carboxamide,360-97-4,NC(=O)c1[nH]cnc1N,1.063192637,9.16,non_toxic,82.1,-1,-1
4-chloroaniline,106-47-8,Nc1ccc(Cl)cc1,0.074562327,7.97,non_toxic,73.5,-1,-1
2-chloroaniline,95-51-2,Nc1ccccc1Cl,0.070944892,7.88,non_toxic,72.1,-1,-1
"3-amino-1H-1,2,4-triazole-5-carboxylic acid",3641-13-2,Nc1n[nH]c(C(=O)O)n1,1.472105536,8.26,non_toxic,129.9,-1,-1
6-chloropyridin-3-amine,5350-93-6,Nc1ccc(Cl)nc1,0.140750513,7.94,non_toxic,91.6,-1,-1
4-chloro-1-oxidopyridin-1-ium,1121-76-2,[O-][n+]1ccc(Cl)cc1,0.082504213,6.27,non_toxic,119,-1,-1
tert-butyl-hydroxy-dimethylsilane,18173-64-3,CC(C)(C)[Si](C)(C)O,0.036680098,5.79,non_toxic,81.1,-1,-1
2-fluoro-5-nitropyridine,456-24-6,O=[N+]([O-])c1ccc(F)nc1,0.257516519,8.54,toxic,68.9,-1,-1
naphthalen-1-ol,90-15-3,Oc1cccc2ccccc12,0.046869933,5.5,toxic,74.6,-1,-1
"2,4-dichloropyrimidine",3934-20-1,Clc1ccnc(Cl)n1,0.092179658,5.65,toxic,84.1,-1,-1
tert-butyl-chloro-dimethylsilane,18162-48-6,CC(C)(C)[Si](C)(C)Cl,0.012683688,6.08,toxic,98.4,-1,-1
4-methoxybenzoic acid,100-09-4,COc1ccc(C(=O)O)cc1,0.105753826,5.73,toxic,79.5,-1,-1
6-chloro-7H-purine,87-42-3,Clc1ncnc2nc[nH]c12,0.174305789,7.16,toxic,113.7,-1,-1
2-chloro-5-nitropyridine,4548-45-2,O=[N+]([O-])c1ccc(Cl)nc1,0.112427593,8.89,toxic,131.2,-1,-1
methyl 3-hydroxythiophene-2-carboxylate,6/9/5118,COC(=O)c1sccc1O,0.135245535,5.9,non_toxic,78.4,-1,-1
3-(trifluoromethyl)aniline,98-16-8,Nc1cccc(C(F)(F)F)c1,0.034483992,7.51,toxic,110.4,-1,-1
2-(trifluoromethyl)aniline,88-17-5,Nc1ccccc1C(F)(F)F,0.040157812,7.66,toxic,91.1,-1,-1
4-(trifluoromethyl)aniline,455-14-1,Nc1ccc(C(F)(F)F)cc1,0.033332979,7.58,toxic,89,-1,-1
"2,6-dichloroaniline",608-31-1,Nc1c(Cl)cccc1Cl,0.065018784,8.01,toxic,133.4,-1,-1
di(imidazol-1-yl)methanone,530-62-1,O=C(n1ccnc1)n1ccnc1,0.256879079,5.82,non_toxic,129,-1,-1
4-tert-butylbenzaldehyde,939-97-9,CC(C)(C)c1ccc(C=O)cc1,0.036717509,6.05,non_toxic,161,-1,-1
6-chloro-7H-purin-2-amine,10310-21-1,Nc1nc(Cl)c2[nH]cnc2n1,0.167504686,9.56,non_toxic,136.1,-1,-1
4-bromoaniline,106-40-1,Nc1ccc(Br)cc1,0.084363959,7.48,non_toxic,154.3,-1,-1
6-bromopyridin-3-amine,13534-97-9,Nc1ccc(Br)nc1,0.108888517,7.69,non_toxic,152.9,-1,-1
"2,2,2-trifluoro-1-phenylethanone",434-45-7,O=C(c1ccccc1)C(F)(F)F,0.035097318,5.9,non_toxic,88.7,-1,-1
diphenylmethanimine,1013-88-3,N=C(c1ccccc1)c1ccccc1,0.023995293,5.62,toxic,131.1,-1,-1
4-bromobenzonitrile,623-00-7,N#Cc1ccc(Br)cc1,0.054987733,5.65,non_toxic,95.5,-1,-1
phenyl(pyridin-4-yl)methanone,14548-46-0,O=C(c1ccccc1)c1ccncc1,0.072315986,5.82,toxic,129,-1,-1
"2,6-dichloro-7H-purine",5451-40-1,Clc1nc(Cl)c2[nH]cnc2n1,0.12040248,7.71,toxic,130.4,-1,-1
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid,13734-36-6,CN(CC(=O)O)C(=O)OC(C)(C)C,0.115017489,6.09,non_toxic,120.6,-1,-1
"2,4-dichloroquinazoline",607-68-1,Clc1nc(Cl)c2ccccc2n1,0.020321569,5.47,toxic,87.8,-1,-1
2-bromo-5-nitropyridine,4487-59-6,O=[N+]([O-])c1ccc(Br)nc1,0.052751047,8.26,toxic,124.1,-1,-1
4-benzoylbenzonitrile,1503-49-7,N#Cc1ccc(C(=O)c2ccccc2)cc1,0.029823325,5.78,toxic,123,-1,-1
"1,2-diphenylethane-1,2-dione",134-81-6,O=C(C(=O)c1ccccc1)c1ccccc1,0.043234715,5.48,toxic,150.5,-1,-1
4-(diaminomethylideneamino)benzoic acid;hydrochloride,42823-46-1,Cl.NC(N)=Nc1ccc(C(=O)O)cc1,0.393865479,4.19,non_toxic,128.4,-1,-1
4-methoxy-2-(4-methoxypyridin-2-yl)pyridine,17217-57-1,COc1ccnc(-c2cc(OC)ccn2)c1,0.044865979,5.78,toxic,133.5,-1,-1
"4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline",214360-73-3,CC1(C)OB(c2ccc(N)cc2)OC1(C)C,0.111947816,7.94,toxic,137.7,-1,-1
Pseudothiohydantoin,556-90-1,NC1=NC(=O)C(=Cc2ccc(O)cc2)S1,0.081290402,7.74,toxic,111.2,-1,-1
1-bromo-4-(trifluoromethyl)benzene,402-43-7,FC(F)(F)c1ccc(Br)cc1,0.012347528,5.9,toxic,108.8,-1,-1
"4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile",171364-82-2,CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C,0.063958541,6.17,toxic,151.2,-1,-1
"1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene",434-64-0,Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0.012841515,5.87,toxic,140.9,-1,-1
"4,7-dimethoxy-1,10-phenanthroline",92149-07-0,COc1ccnc2c1ccc1c(OC)ccnc12,0.020884564,5.85,toxic,153.9,-1,-1
dicesium;carbonate,534-17-8,O=C([O-])[O-].[Cs+].[Cs+],2192.067789,6.05,non_toxic,173.8,-1,-1
1-[(2-chlorophenyl)-diphenylmethyl]imidazole,23593-75-1,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.001410696,5.48,toxic,158.7,-1,-1
"[dimethylamino-(3-oxidotriazolo[4,5-b]pyridin-3-ium-1-yl)methylidene]-dimethylazanium;hexafluorophosphate",148893-10-1,CN(C)C(n1n[n+]([O-])c2ncccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F,0.040769218,9.45,toxic,215.1,-1,-1
"(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride",3963-95-9,C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12.Cl,0.581737484,7.48,toxic,251.5,-1,-1
N-cyclopentylbenzamide,53226-42-9,O=C(NC1CCCC1)c1ccccc1,0.041546771,5.73,toxic,153.5,-1,-1
"N,N-dicyclohexylbenzamide",1035-52-5,O=C(c1ccccc1)N(C1CCCCC1)C1CCCCC1,0.003886042,5.54,toxic,169.6,-1,-1
1-[4-(trifluoromethyl)phenyl]sulfonylbicyclo[2.1.0]pentane,2074732-95-7,O=S(=O)(c1ccc(C(F)(F)F)cc1)C12CCC1C2,0.017356,5.77,toxic,159.6,-1,-1
4-Trifluoromethylbenzoic acid. cyclobutyl ester,959085-68-8,O=C(OC1CCC1)c1ccc(C(F)(F)F)cc1,0.019727112,5.87,toxic,125.5,-1,-1
"(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one",4674-50-4 ,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,0.004829673,5.72,toxic,115.1,-1,-1
"(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol",57-63-6,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,0.010976859,8.26,toxic,160,1,10
"(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",53-16-7,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,0.012941251,8.08,toxic,136,1,13
"[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine",1446-61-3 ,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,0.003771696,10.14,toxic,173.1,1,"2,10"
"(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",50-28-2,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0.0144912,8.12,toxic,136.2,1,18
"(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione",481-06-1,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.044771535,6.3,toxic,167.6,-1,-1
"(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one",470-17-7,C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12,0.01591481,5.59,toxic,148.4,-1,-1
"9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one",99614-02-5,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.020993834,5.65,toxic,188.7,1,7
4-(6-methoxynaphthalen-2-yl)butan-2-one,42924-53-8,COc1ccc2cc(CCC(C)=O)ccc2c1,0.013083966,5.5,toxic,134.8,-1,-1
"(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione",35825-57-1,CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,0.013484729,5.64,toxic,181.7,1,2
"1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione",568-72-9,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,0.013466777,5.86,toxic,162.8,-1,-1
"3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione",95233-18-4,O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,0.002885361,5.38,toxic,205,-1,-1
"3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione",88426-33-9,CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1,0.004451217,5.74,toxic,153.3,1,9
"1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone",21145-77-7,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,0.007560249,5.83,toxic,139.3,1,"10,14"
"4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene",1222-05-5,CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C,0.003667859,5.4,toxic,141,-1,-1
"5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole",104054-27-5,CCC1(c2cnc[nH]2)Cc2ccccc2C1,0.033587412,7.28,toxic,116,-1,-1
"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine",58-14-0 ,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.0331302,9.39,toxic,149.1,-1,-1
coronene,191-07-1,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,0.000494575,5.24,toxic,139.5,-1,-1
benzo[a]pyrene,50-32-8,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,0.001571344,5.38,toxic,164.3,-1,-1
"1,4-dihydroxyanthracene-9,10-dione",81-64-1,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,0.061391357,6.16,toxic,167,-1,-1
"1,4-diaminoanthracene-9,10-dione",128-95-0,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0.059722225,9.04,toxic,173.3,-1,-1
chrysene,218-01-9,c1ccc2c(c1)ccc1c3ccccc3ccc21,0.003728565,5.65,toxic,147,-1,-1
"1,2,4-trihydroxyanthracene-9,10-dione",81-54-9,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,0.055043872,5.68,toxic,150.4,-1,-1
naphthalen-2-yl(phenyl)methanone,644-13-3,O=C(c1ccccc1)c1ccc2ccccc2c1,0.006142755,5.96,toxic,148.3,-1,-1
"1,4-diamino-2,3-dichloroanthracene-9,10-dione",81-42-5,Nc1c(Cl)c(Cl)c(N)c2c1C(=O)c1ccccc1C2=O,0.036004036,9.65,toxic,176.6,-1,-1
anthracen-2-amine,613-13-8,Nc1ccc2cc3ccccc3cc2c1,0.010614209,7.41,toxic,117.5,-1,-1
1-ethynylpyrene,34993-56-1,C#Cc1ccc2ccc3cccc4ccc1c2c34,0.005000925,5.42,toxic,153.5,-1,-1
"pentacene-6,13-dione",3029-32-1,O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21,0.003591493,5.39,toxic,159.2,-1,-1
phenanthren-9-ol,484-17-3,Oc1cc2ccccc2c2ccccc12,0.016478909,7.7,toxic,103.6,-1,-1
"4-naphthalen-2-yl-1,3-thiazol-2-amine",21331-43-1,Nc1nc(-c2ccc3ccccc3c2)cs1,0.017011703,7.44,toxic,158.2,-1,-1
"tetracene-5,12-dione",1090-13-7,O=C1c2ccccc2C(=O)c2cc3ccccc3cc21,0.011265633,5.66,toxic,130.6,-1,-1
(3-naphthalen-2-ylphenyl)boronic acid,870774-29-1,OB(O)c1cccc(-c2ccc3ccccc3c2)c1,0.044015036,5.8,toxic,141.1,-1,-1
2-naphthalen-2-yl-1H-indole,23746-81-8,c1ccc2cc(-c3cc4ccccc4[nH]3)ccc2c1,0.00441535,5.38,toxic,145.2,-1,-1
benzo[k]fluoranthene,207-08-9,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,0.00258669,6.17,toxic,172.5,-1,-1
"14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one",129-56-6,O=C1c2ccccc2-c2n[nH]c3cccc1c23,0.032814508,5.2,toxic,112.3,-1,-1
pyrene-1-carboxylic acid,19694-02-1,O=C(O)c1ccc2ccc3cccc4ccc1c2c34,0.011224594,5.83,toxic,161.3,-1,-1
11H-benzo[a]carbazole,239-01-0,c1ccc2c(c1)ccc1c3ccccc3[nH]c21,0.006732686,5.52,toxic,134.4,-1,-1
anthracen-1-amine,610-49-1,Nc1cccc2cc3ccccc3cc12,0.013218345,7.76,toxic,135.7,-1,-1
"anthracene-1,4-dione",635-12-1,O=C1C=CC(=O)c2cc3ccccc3cc21,0.037167156,5.49,toxic,116.5,-1,-1
2-tert-butylanthracene,18801-00-8,CC(C)(C)c1ccc2cc3ccccc3cc2c1,0.002899054,5.68,toxic,136.1,-1,-1
3-naphthalen-2-yl-1H-pyrazole-5-carboxylic acid,164295-94-7,O=C(O)c1cc(-c2ccc3ccccc3c2)n[nH]1,0.018423195,5.66,toxic,162.4,-1,-1
"2,7-ditert-butylnaphthalene",10275-58-8,CC(C)(C)c1ccc2ccc(C(C)(C)C)cc2c1,0.00138473,5.75,toxic,121.6,-1,-1
"2,6-ditert-butylnaphthalene",3905-64-4,CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1,0.003510689,6.16,toxic,136.8,-1,-1
benzo[b]fluoren-11-one,3/1/3074,O=C1c2ccccc2-c2cc3ccccc3cc21,0.006739365,5.13,toxic,151.1,-1,-1
phenanthren-2-ol,605-55-0,Oc1ccc2c(ccc3ccccc32)c1,0.013609799,8.26,toxic,92.3,-1,-1
"4,4,5,5-tetramethyl-2-(4-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane",1092390-02-7,CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C,0.003009807,5.21,toxic,185,-1,-1
"anthracene-1,4,9,10-tetrol",476-60-8,Oc1ccc(O)c2c(O)c3ccccc3c(O)c12,0.022413223,5.86,toxic,138.1,-1,-1
"2-amino-3-hydroxyanthracene-9,10-dione",117-77-1,Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O,0.104703942,7.75,toxic,117.6,-1,-1
"pyrene-1,6-diamine",14923-84-3,Nc1ccc2ccc3c(N)ccc4ccc1c2c43,0.010824101,9.16,toxic,130.7,-1,-1
"phenanthrene-9,10-diamine",53348-04-2,Nc1c(N)c2ccccc2c2ccccc12,0.015221729,9.29,toxic,110.3,-1,-1
"2,2,2-trifluoro-1-naphthalen-2-ylethanone",1800-42-6,O=C(c1ccc2ccccc2c1)C(F)(F)F,0.010386181,5.73,toxic,138.6,-1,-1
"1-amino-2-bromo-4-hydroxyanthracene-9,10-dione",116-82-5,Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O,0.033147915,7.83,toxic,192.8,-1,-1
(4-pyren-1-ylphenyl)boronic acid,872050-52-7,OB(O)c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1,0.009160775,5.42,toxic,216.2,-1,-1
7-bromobenzo[a]anthracene,32795-84-9,Brc1c2ccccc2cc2c1ccc1ccccc12,0.001253407,6.06,toxic,190.2,-1,-1
1-naphthalen-2-ylprop-2-en-1-one,6/6/4452,C=CC(=O)c1ccc2ccccc2c1,0.01978244,5.83,toxic,115.4,-1,-1
2-naphthalen-2-ylpropan-2-amine,90299-04-0,CC(C)(N)c1ccc2ccccc2c1,0.018989589,10.04,toxic,121.5,-1,-1
"1-bromo-4-(methylamino)anthracene-9,10-dione",128-93-8,CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O,0.021589546,7.81,toxic,154,-1,-1
1-[6-(dimethylamino)naphthalen-2-yl]prop-2-en-1-one,86636-92-2,C=CC(=O)c1ccc2cc(N(C)C)ccc2c1,0.017866073,8.58,toxic,128.3,-1,-1
"1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium",34316-15-9,COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC,0.01621023,5.54,toxic,215.6,-1,-1
"dimethyl anthracene-1,8-dicarboxylate",93655-34-6,COC(=O)c1cccc2cc3cccc(C(=O)OC)c3cc12,0.016761378,5.43,toxic,175.3,-1,-1