solute,SMILES,E,csid
"1,19-divinyldodecylmethyldecasiloxane",C=C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C,-1.137,26325084
"1,17-divinyloctadeca methylnonasiloxane",C[Si](C)(C=C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C,-1.027,26325083
tetrakis(trimethylsiloxy)silane,O([Si](C)(C)C)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,-0.989,18019
dodecamethylpentasiloxane,O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](C)(C)C,-0.936,8521
"1,15-divinylhexadeca methyloctasiloxane",C[Si](C)(C=C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C,-0.898,26325082
dodecamethylcyclohexasiloxane(d6),O1[Si](O[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C)(C)C,-0.88,10449
"1,1,2,2,3,3,4,4-octafluorobutane",FC(F)(C(F)(F)C(F)F)C(F)F,-0.79,61149
"1,1,1,2,3,4,4,4-octafluorobutane",FC(C(F)(F)F)C(F)C(F)(F)F,-0.79,2056044
"1,13-divinyltetradeca methylheptasiloxane",C[Si](C)(C=C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C,-0.787,26325081
methyltris(trimethylsiloxy)silane,O([Si](C)(C)C)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,-0.739,26824
decamethyltetrasiloxane,O([Si](C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C,-0.717,8520
decamethylcyclopentasiloxane,O1[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C,-0.698,10451
tris(trimethylsiloxy)silane,O([Si](C)(C)C)[SiH](O[Si](C)(C)C)O[Si](C)(C)C,-0.693,2041618
hexafluoroethane,FC(F)(F)C(F)(F)F,-0.69,6191
"1,11-divinyldodecamethylhexasiloxane",C[Si](C)(C=C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C,-0.643,26325080
"1,3-bis(trimethylsiloxy)-1,3-dimethylsiloxane",[SiH](O[SiH](C)O[Si](C)(C)C)(C)O[Si](C)(C)C,-0.631,76894
sulfur hexafluoride,FS(F)(F)(F)(F)F,-0.6,16425
tetrafluoromethane,FC(F)(F)F,-0.58,6153
hexamethylhexahydrocyclohexasiloxane,[SiH2]1O[SiH2]O[SiH2]O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C,-0.55,10784857
desflurane,FC(F)(F)C(F)OC(F)F,-0.54,38403
"1,9-divinyldecamethylpentasiloxane",C[Si](C)(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C)C=C,-0.519,14021447
pentafluoroethane,FC(F)C(F)(F)F,-0.51,9256
octamethyltrisiloxane,O([Si](C)(C)C)[Si](O[Si](C)(C)C)(C)C,-0.498,23101
"1,1,2,4,4-pentafluorobutane",FC(F)CC(F)C(F)F,-0.492,10675065
pentamethylpentahydrocyclopentasiloxane,[SiH2]1O[SiH2]O[SiH](O[Si](O[Si](O1)(C)C)(C)C)C,-0.488,10652594
octamethylcyclotetrasiloxane,O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C,-0.471,10696
"1,1,2,2,3-pentafluoropropane",FCC(F)(F)C(F)F,-0.45,62827
bis(trimethylsiloxy)methylsilane,C[Si](C)(C)OC([SiH3])O[Si](C)(C)C,-0.448,11434292
trifluoromethane,FC(F)F,-0.427,21106179
methylbis(trimethylsiloxy)vinylsilane,O([Si](C)(C)C)[Si](O[Si](C)(C)C)(\C=C)C,-0.424,122090
"1,7-divinyloctamethyltetrasiloxane",C[Si](C)(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C)C=C,-0.421,11557190
"2,2,3,3-tetrafluorobutane",CC(F)(F)C(C)(F)F,-0.392,9095782
"1,1,1,2-tetrafluoroethane",FCC(F)(F)F,-0.39,12577
"1,1,2,2-tetrafluoroethane",FC(F)C(F)F,-0.39,9286
"1,1,1,3,3-pentafluoro-3-chloropropane",FC(F)(F)CC(Cl)(F)F,-0.386,61346
chloropentafluoroethane,FC(F)(F)C(Cl)(F)F,-0.36,6190
tetraethyl orthosilicate,CCO[Si](OCC)(OCC)OCC,-0.343,6270
"1,1,1-trifluoroethane",FC(F)(F)C,-0.33,9484
difluoromethane,FCF,-0.32,6105
"1,1,1,2-tetrafluoro-2-chloroethane",FC(F)(F)C(Cl)F,-0.31,16841
decaethylcyclopentasiloxane,O1[Si](O[Si](O[Si](O[Si](O[Si]1(CC)CC)(CC)CC)(CC)CC)(CC)CC)(CC)CC,-0.309,4927801
"1,3,5-tri(trifluoromethyl)benzene",FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,-0.293,109705
3-aminopropyl methylbis(trimethylsiloxy)silane,O([Si](C)(C)C)[Si](O[Si](C)(C)C)(CCCN)C,-0.289,9088156
"1,1,2,2,3-pentafluoro-1,3-dichloropropane",FC(F)(Cl)C(F)(F)C(Cl)F,-0.282,56144
hexamethyldisiloxane,O([Si](C)(C)C)[Si](C)(C)C,-0.27,23150
octaethylcyclotetrasiloxane,O1[Si](O[Si](O[Si](O[Si]1(CC)CC)(CC)CC)(CC)CC)(CC)CC,-0.266,108106
"1,5-divinylhexamethyltrisiloxane",O([Si](\C=C)(C)C)[Si](O[Si](\C=C)(C)C)(C)C,-0.26,78828
"1,1-difluoroethane",FC(F)C,-0.25,6128
hexamethylcyclotrisiloxane,O1[Si](O[Si](O[Si]1(C)C)(C)C)(C)C,-0.246,10452
hexafluoropropan-2-ol,FC(F)(F)C(F)(O)C(F)F,-0.24,10606755
isofluorane,FC(F)(F)C(Cl)OC(F)F,-0.236,3631
"1,5-dichloro-1,1,3,3,5,5-hexamethyltrisiloxane",Cl[Si](O[Si](O[Si](Cl)(C)C)(C)C)(C)C,-0.234,69569
methyltriethoxysilane,O(CC)[Si](OCC)(OCC)C,-0.23,15413
pentamethyldisiloxane,O([Si](C)(C)C)[SiH](C)C,-0.22,66656
ethyl trifluoroacetate,FC(F)(F)C(=O)OCC,-0.2,9411
"2,2-difluorobutane",FC(F)(C)CC,-0.196,454209
pentamethylpentavinylcyclopentasiloxane,C=C[Si]1(C)O[Si](O[Si](O[Si](C)(C)O[Si](C)(C)O1)(C=C)C=C)(C=C)C=C,-0.195,10733068
"1,1,3,3-tetramethyldisiloxane",C[SiH](C)O[SiH](C)C,-0.192,17619
"1,2-dichloroethane",ClCCCl,-0.19,13837650
"1,2-dichlorotetrafluoroethane",ClC(F)(F)C(Cl)(F)F,-0.19,13853215
dichlorotetrafluoroethane,FC(F)(F)C(Cl)(Cl)F,-0.19,9392
"1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol",FC(F)(F)C(O)(C)C(F)(F)F,-0.19,66567
"2,2,3-trifluoro-3-chlorobutane",CC(F)(F)C(C)(Cl)F,-0.19,18971812
vinylpentamethyldisiloxane,O([Si](/C=C)(C)C)[Si](C)(C)C,-0.188,66655
"1,3-divinyltetramethyldisiloxane",C[Si](C)(C=C)O[Si](C)(C)C=C,-0.177,68328
"1,1,1,3,3-pentafluoro-3-bromopropane",FC(F)(F)CC(Br)(F)F,-0.162,13299573
diethoxydimethylsilane,O(CC)[Si](OCC)(C)C,-0.15,56117
tetramethyl orthosilicate,CO[Si](OC)(OC)OC,-0.139,12161
"1,1,2,2-tetrafluoro-3-chloropropane",ClCC(F)(F)C(F)F,-0.13,107412
hexaethylcyclotrisiloxane,O1[Si](O[Si](O[Si]1(CC)CC)(CC)CC)(CC)CC,-0.111,67414
methyltrimethoxysilane,O(C)[Si](OC)(OC)C,-0.104,13803
"1,1-difluoro-1-chloropropane",CCC(Cl)(F)F,-0.095,14441700
tetramethyltetravinylcyclotetrasiloxane,C[Si]1(C)O[Si](O[Si](O[Si](C)(C)O1)(C=C)C=C)(C=C)C=C,-0.095,10756390
"2,4,6,8-tetramethyl-2,4,6,8-tetravinylcyclotetrasiloxane",O1[Si](O[Si](O[Si](O[Si]1(\C=C)C)(\C=C)C)(\C=C)C)(\C=C)C,-0.095,68224
"1-chloro-2,2-difluoropropane",ClCC(F)(F)C,-0.092,61213
"1,1,2-trifluoro-1,2-dichloroethane",ClC(F)(F)C(Cl)F,-0.086,9254
"1,1,1-trifluoro-2,2-dichloroethane",ClC(Cl)C(F)(F)F,-0.086,9016
"1,1,1-trifluoro-2,2-dichloropropane",ClC(Cl)(C)C(F)(F)F,-0.086,73583
ethoxytrimethylsilane,O(CC)[Si](C)(C)C,-0.086,14998
"1,1-difluoro-2-chloroethane",ClCC(F)F,-0.08,2018165
"1,1-difluoro-1-chloroethane",ClC(F)(F)C,-0.08,6148
"2,4,6-trimethyl-2,4,6-trivinylcyclotrisiloxane",O1[Si](O[Si](O[Si]1(\C=C)C)(\C=C)C)(\C=C)C,-0.077,69914
trimethyltrivinylcyclotrisiloxane,C[Si]1(O[Si](O[Si](C)(C)O1)(C=C)C=C)C=C,-0.077,11671339
tefluorane,FC(F)(F)C(Br)F,-0.07,29040
"1,3-dichloro-1,1,3,3-tetramethyldisiloxane",Cl[Si](O[Si](Cl)(C)C)(C)C,-0.066,67991
"1,1,2,2-tetrafluoro-1-bromoethane",FC(F)C(Br)(F)F,-0.064,454215
"1,1,2,2-tetrafluoro-3-bromopropane",BrCC(F)(F)C(F)F,-0.064,62826
diisopropyl ether,O(C(C)C)C(C)C,-0.063,7626
dimethoxydimethylsilane,O(C)[Si](OC)(C)C,-0.06,59573
tetramethylsilane,C[Si](C)(C)C,-0.057,6156
tripropyl phosphate,O=P(OCCC)(OCCC)OCCC,-0.05,10106
isocyanopropyltriethoxysilane,CCO[Si](OCC)(OCC)C([N+]#[C-])CC,-0.049,10801109
hexamethyldisilazane,N(C)([Si](C)(C)C)[SiH](C)C,-0.038,512621
3-aminopropyltriethoxysilane,CCO[Si](CCCN)(OCC)OCC,-0.021,12933
ethyl tert-butyl ether,O(C(C)(C)C)CC,-0.02,11996
"1,1-diethoxyethane",CC(OCC)OCC,-0.02,13835836
1-fluorooctane,FCCCCCCCC,-0.02,9633
"2,5,8,11,14-pentaoxopentadecane",O=C(CCC(=O)CCC(=O)CCC(C)=O)CCC(C)=O,-0.02,15789876
ethyl trimethylacetate,O=C(OCC)C(C)(C)C,-0.01,18688
tributylphosphine oxide,CCCCP(=O)(CCCC)CCCC,-0.009,12586
vinyltrimethylsilane,C[Si](C)(C)C=C,-0.005,71433
vinyltrimethoxysilane,CO[Si](C=C)(OC)OC,-0.005,68503
water,O,0,937
carbon monoxide,C=O,0,692
ozone,[O-][O+]=O,0,23208
methane,C,0,291
carbon dioxide,C(=O)=O,0,274
ethane,CC,0,6084
difluorochloromethane,ClC(F)F,0,6132
dimethyl ether,COC,0,7956
propane,CCC,0,6094
methyl isobutyl ether,O(CC(C)C)C,0,11749
butane,CCCC,0,7555
2-methylpropane,CC(C)C,0,6120
pentane,CCCCC,0,7712
2-methylbutane,CC(C)CC,0,6308
"2,2-dimethylpropane",CC(C)(C)C,0,9646
"2,2,3-trimethylpentane",CC(CC)C(C)(C)C,0,10781
4-methyloctane,CC(CCC)CCCC,0,15802
"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,0,17976
hexane,CCCCCC,0,7767
2-methylpentane,CC(C)CCC,0,7604
3-methylpentane,CC(CC)CC,0,7010
"2,2-dimethylbutane",CC(C)(C)CC,0,6163
"2,3-dimethylbutane",CC(C)C(C)C,0,6340
4-methyl-2-pentyl acetate,O=C(OC(C)CC(C)C)C,0,7671
1-fluorohexane,FCCCCCC,0,9377
heptane,CCCCCCC,0,8560
2-methylhexane,CC(C)CCCC,0,11094
3-methylhexane,CC(CC)CCC,0,11023
"2,2-dimethylpentane",CC(C)(C)CCC,0,11055
"2,3-dimethylpentane",CC(C)C(C)CC,0,10786
"2,4-dimethylpentane",CC(C)CC(C)C,0,7619
"3,3-dimethylpentane",CC(C)(CC)CC,0,10755
3-ethylpentane,CCC(CC)CC,0,11551
octane,CCCCCCCC,0,349
3-methylheptane,CC(CC)CCCC,0,11035
"2,5-dimethylhexane",CC(C)CCC(C)C,0,11104
"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,0,10795
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,0,10445
di-n-butylether,O(CCCC)CCCC,0,8569
diisobutyl ether,O(CC(C)C)CC(C)C,0,11841
isobutyl isobutanoate,O=C(OCC(C)C)C(C)C,0,7073
"1,2-dipropoxyethane",O(CCC)CCOCCC,0,123860
nonane,CCCCCCCCC,0,7849
2-methyloctane,CC(C)CCCCCC,0,17558
"2,2,4,4-tetramethylpentane",CC(C)(C)CC(C)(C)C,0,13439
"3,3-diethylpentane",CCC(CC)(CC)CC,0,13402
triethyl phosphate,O=P(OCC)(OCC)OCC,0,6287
"2,5,8,11-tetraoxododecane",O=C(CCC(=O)CCC(C)=O)CCC(C)=O,0,10227261
decane,CCCCCCCCCC,0,14840
"2,2,5,5-tetramethylhexane",CC(C)(CCC(C)(C)C)C,0,13448
dipentyl ether,O(CCCCC)CCCCC,0,12220
undecane,C(CCCCCCCC)CC,0,13619
dodecane,C(CCCCCCCC)CCC,0,7890
tridecane,C(CCCCCCCC)CCCC,0,11882
tetradecane,C(CCCCC)CCCCCCCC,0,11883
hexadecane,CCCCCCCCCCCCCCCC,0,10540
eicosane,C(CCCCCCCCCCCCCCCCC)CC,0,7929
heneicosane,C(CCCCCCCCCCCCCCCCCC)CC,0,11897
docosane,C(CCCCCCCCCCCCCCCCCC)CCC,0,11899
tricosane,C(CCCCCCCCCCCCCCCCCCC)CCC,0,12017
tetracosane,C(CCCCCCCCCCCCCCCCCCC)CCCC,0,12072
pentacosane,C(CCCCCCCCCCCCCCCCCCCC)CCCC,0,11900
hexacosane,C(CCCCCCCCCCCCCCCCCCCC)CCCCC,0,11901
heptacosane,C(CCCCCCCCCCCCCCCCCCCCC)CCCCC,0,11146
octacosane,C(CCCCCCCCCCCCCCCCCCCCC)CCCCCC,0,11902
dotriacontane,C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC,0,10542
hexatriacontane,C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCC,0,11906
di-n-propylether,O(CCC)CCC,0.008,7823
"1,2-diethoxyethane",CCOCCOCC,0.008,13835376
isopropyl butanoate,O=C(OC(C)C)CCC,0.009,55130
"1,1,2-trifluorotrichloroethane",ClC(F)(F)C(Cl)(Cl)F,0.01,6188
1-methoxy-2-propoxyethane,O(C)CCOCCC,0.01,127750
heptamethylcyclotetrasiloxanol,O[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.01,14299946
"1,2-difluoro-1,2-dichloroethane",ClC(F)C(Cl)F,0.012,30713
"1,1-difluoro-1,2-dichloroethane",ClCC(Cl)(F)F,0.012,14694
"1,1-difluoro-1,2-dichloropropane",ClC(C)C(Cl)(F)F,0.012,99596
ethyl butyl ether,O(CC)CCCC,0.013,11849
ethyl decanoate,O=C(OCC)CCCCCCCCC,0.013,7757
"2,2,2-trifluoroethanol",FC(F)(F)CO,0.015,21106169
iso-stearic acid,O=C(O)CCCCCCCCCCCCCCC(C)C,0.015,20545
methyl ethyl ether,O(CC)C,0.02,10441
methyl tert-butyl ether,O(C(C)(C)C)C,0.024,14672
ethyl octanoate,O=C(OCC)CCCCCCC,0.024,7511
t-butyl acetate,O=C(OC(C)(C)C)C,0.025,10446
ethyl 3-methylbutanoate,O=C(OCC)CC(C)C,0.025,7657
ethyl 2-methylbutanoate,O=C(OCC)C(C)CC,0.026,22453
dichlorodifluoromethane,ClC(Cl)(F)F,0.027,6151
ethyl heptanoate,O=C(OCC)CCCCCC,0.027,7509
octyl acetate,O=C(OCCCCCCCC)C,0.029,7872
isobutyl propanoate,O=C(OCC(C)C)CC,0.032,10433
butyl pentanoate,O=C(OCCCC)CCCC,0.033,55084
decyl acetate,O=C(OCCCCCCCCCC)C,0.033,7875
"1,1,1-trifluoro-2-bromopropane",BrC(C)C(F)(F)F,0.034,2062437
ethyl isobutanoate,O=C(OCC)C(C)C,0.034,7065
isopropyl propanoate,O=C(OC(C)C)CC,0.035,11992
dodecyl acetate,O=C(OCCCCCCCCCCCC)C,0.038,7913
"1,1,1,2-tetrafluoro-2-chloro-2-bromoethane",FC(F)(F)C(Br)(Cl)F,0.04,10325078
"1,1,2,2-tetrafluoro-3-chloro-3-bromopropane",BrC(Cl)C(F)(F)C(F)F,0.04,92731
"3,6,9-trioxoundecane",O=C(CCC(=O)CCC(=O)CC)CC,0.04,14256731
diethyl ether,CCOCC,0.041,3168
chlorofluoromethane,ClCF,0.042,11153
ethyl hexanoate,O=C(OCC)CCCCC,0.043,29005
sec-butyl acetate,O=C(OC(C)CC)C,0.044,7472
s-butylacetate,CC(CC)CC([O-])=O,0.044,11207996
butyl butanoate,O=C(OCCCC)CCC,0.044,7694
butyl methyl ether,O(CCCC)C,0.045,11833
methacryloxypropyltrimethoxysilane,O=C(OCCC[Si](OC)(OC)OC)\C(=C)C,0.046,16388
methyl heptyl ether,O(CCCCCCC)C,0.048,455420
methyl trimethylacetate,O=C(OC)C(C)(C)C,0.049,62249
ethyl pentanoate,O=C(OCC)CCCC,0.049,10420
fluoroethane,FCC,0.05,9243
methyl tert-amyl ether,O(C(C)(C)CC)C,0.05,55188
propyl butanoate,O=C(OCCC)CCC,0.05,7482
pentyl propanoate,O=C(OCCCCC)CC,0.05,11716
isoamyl acetate,O=C(OCCC(C)C)C,0.051,29016
"2,6-dimethylheptan-4-one",O=C(CC(C)C)CC(C)C,0.051,7670
tributylamine,N(CCCC)(CCCC)CCCC,0.051,7340
isobutyl acetate,O=C(OCC(C)C)C,0.052,7747
diisopropylamine,N(C(C)C)C(C)C,0.053,7624
isopropyl acetate,O=C(OC(C)C)C,0.055,7627
hexyl acetate,O=C(OCCCCCC)C,0.056,8568
methyl nonanoate,O=C(OC)CCCCCCCC,0.056,14846
butyl propanoate,O=C(OCCCC)CC,0.058,11045
methyl isopropyl ether,O(C(C)C)C,0.059,11228
methyl propyl ether,O(CCC)C,0.06,10709
1-methoxy-2-ethoxyethane,O(C)CCOCC,0.06,109838
diethyl carbonate,O=C(OCC)OCC,0.06,7478
3-methylbut-1-ene,C=C\C(C)C,0.063,10765
tri-n-butyrin,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,0.064,13849665
methyl octanoate,O=C(OC)CCCCCCC,0.065,7800
fluoromethane,FC,0.066,11148
pentyl acetate,O=C(OCCCCC)C,0.067,11843
nitrous oxide,N#[N+][O-],0.068,923
ethyl butanoate,CCCC(=O)OCC,0.068,7475
4-methylpent-1-ene,C=C\CC(C)C,0.07,12201
propyl propanoate,O=C(OCCC)CC,0.07,7515
butyl acetate,CCCCOC(=O)C,0.071,29012
"2,4-dimethylpentan-3-one            ",O=C(C(C)C)C(C)C,0.072,10797
1-hexene,CCCCC=C,0.078,11109
methyl heptanoate,O=C(OC)CCCCCC,0.079,7538
methyl hexanoate,O=C(OC)CCCCC,0.08,7536
6-undecanone,O=C(CCCCC)CCCCC,0.083,12972
decafluorobiphenyl,Fc1c(c(F)c(F)c(F)c1F)c2c(F)c(F)c(F)c(F)c2F,0.083,61266
1-pentadecene,C=C\CCCCCCCCCCCCC,0.083,24142
"1-fluoro-1,1-dichloroethane",ClC(Cl)(F)C,0.084,14829
"1-fluoro-1,1-dichloropropane",ClC(Cl)(F)CC,0.084,23055
1-tetradecene,C=C\CCCCCCCCCCCC,0.085,13622
ethyl propanoate,O=C(OCC)CC,0.087,7463
methyl isobutanoate,O=C(OC)C(C)C,0.087,10571
1-tridecene,C=C\CCCCCCCCCCC,0.087,16180
hexafluorobenzene,Fc1c(F)c(F)c(F)c(F)c1F,0.088,13836549
1-dodecene,CCCCCCCCCCC=C,0.089,7891
2-methylpent-1-ene,C=C(/C)CCC,0.09,12446
hexyl formate,O=COCCCCCC,0.09,55123
"2,2,4-trimethyl-1-pentene",CC(C)CC(C)(C)[CH2],0.09,10614293
1-nonene,C=C\CCCCCCC,0.09,29025
isopropyl formate,O=COC(C)C,0.091,11755
1-undecene,C=C\CCCCCCCCC,0.091,12635
propyl acetate,O=C(OCCC)C,0.092,7706
isoamyl formate,O=COCCC(C)C,0.092,7761
1-heptene,C=C\CCCCC,0.092,11121
1-pentene,CCCC=C,0.093,7713
1-decene,CCCCCCCCC=C,0.093,12809
dimethylethylamine,N(CC)(C)C,0.094,11230
1-octene,C=C\CCCCCC,0.094,7833
isobutyl formate,O=COCC(C)C,0.095,10492
dimethoxymethane,COCOC,0.099,13837190
cellosolve acetate,CC(=O)OCCOCC,0.099,13839109
1-butene,CCC=C,0.1,7556
pentyl formate,O=COCCCCC,0.101,12012
triethylamine,CCN(CC)CC,0.101,8158
hexamethyldisilane,C[Si](C)(C)[Si](C)(C)C,0.101,66675
undecan-2-one                       ,O=C(CCCCCCCCC)C,0.101,7871
"1,1,1-trifluoro-2-chloro-2-bromoethane",C(C(F)(F)F)(Cl)Br,0.102,3441
propene,CC=C,0.103,7954
nonan-5-one,O=C(CCCC)CCCC,0.103,9976
2-dodecanone,O=C(CCCCCCCCCC)C,0.103,21153
dodecyldimethylamine oxide,[O-][N+](CCCCCCCCCCCC)(C)C,0.104,14688
"1,1,1-trifluoropropan-2-ol",FC(F)(F)C(O)C,0.105,9391
ethyl acetate,O=C(OCC)C,0.106,8525
3-heptanone,O=C(CC)CCCC,0.106,7514
methyl butanoate,O=C(OC)CCC,0.106,11680
"3,3-dimethylbutan-2-one         ",O=C(C)C(C)(C)C,0.106,6176
ethene,C=C,0.107,6085
dimethylisopropylamine,N(C(C)C)(C)C,0.107,63631
ethyl succinate,O=C(CCC(=O)OCC)OCC,0.107,13865630
di-n-butylamine,N(CCCC)CCCC,0.107,7856
methyl pentanoate,O=C(OC)CCCC,0.108,11706
octan-2-one                         ,O=C(C)CCCCCC,0.108,7802
decan-2-one,O=C(CCCCCCCC)C,0.108,12218
octyldimethylamine oxide,[O-][N+](CCCCCCCC)(C)C,0.108,56232
methoxyflurane,ClC(Cl)C(F)(F)OC,0.109,3973
fluorodichloromethane,ClC(Cl)F,0.11,6130
5-methyl-3-heptanone,O=C(CC)CC(C)CC,0.11,7534
3-methylpentan-2-one,O=C(C)C(C)CC,0.11,10788
4-methylpentan-2-one          ,O=C(C)CC(C)C,0.111,7621
trimethyl phosphate,O=P(OC)(OC)OC,0.113,10101
heptan-4-one                      ,O=C(CCC)CCC,0.113,28986
"2,5,8-Trioxanonane",COCCOCCOC,0.113,13839575
nonan-2-one                         ,O=C(CCCCCCC)C,0.113,12632
"1,2-dimethoxyethane",COCCOC,0.116,13836589
"1,2-difluoro-1,1,2-trichloroethane",ClC(F)C(Cl)(Cl)F,0.116,83734
"1,1-difluoro-1,2,2-trichloroethane",ClC(Cl)C(Cl)(F)F,0.116,9253
3-octanone,O=C(CC)CCCCC,0.117,215929
2-methylpentan-3-one,O=C(CC)C(C)C,0.117,10791
(E)-Hept-2-ene,C(=C/CCCC)\C,0.119,555074
2-methylprop-1-ene,CC(=C)C,0.12,7957
butyl formate,O=COCCCC,0.121,11125
heptan-2-one                      ,O=C(C)CCCCC,0.123,7760
trans-2-octene,C(=C/CCCCC)\C,0.123,4516601
di-n-propylamine,N(CCC)CCC,0.124,8562
decanoic acid,O=C(O)CCCCCCCCC,0.124,2863
trans-2-butene,C/C=C/C,0.126,56442
trans-pent-2-ene,C(=C/CC)\C,0.126,4483639
tetraethylsilane,CC[Si](CC)(CC)CC,0.126,11919
methyl propanoate,O=C(OC)CC,0.128,10653
"1-bromo-2,2-difluoropropane",BrCC(F)(F)C,0.132,8329688
propyl formate,O=COCCC,0.132,7782
cis-4-octene,C(=C\CCC)\CCC,0.133,4516599
glycidoxypropyltrimethoxysilane,O(CCC[Si](OC)(OC)OC)CC1OC1,0.133,16387
3-methylbutan-2-one              ,O=C(C)C(C)C,0.134,10777
cis-2-octene,C(=C\CCCCC)\C,0.135,4512361
hexan-2-one                   ,O=C(C)CCCC,0.136,11095
hexan-3-one                       ,O=C(CC)CCC,0.136,11025
"2,4,4-trimethyl-1,3,5-trioxane",CC1OCOC(O1)(C)C,0.136,26325086
paraldehyde,CC1OC(C)OC(C)O1,0.136,21106173
triacetin,CC(=O)OC(COC(=O)C)COC(C)=O,0.136,13835706
octanal,CCCCCCCC=O,0.137,441
"1,1,2-trifluoro-1-chloro-2-bromoethane",ClC(F)(F)C(Br)F,0.138,2282428
"1,1,2-trifluoro-1-bromo-2-chloroethane",BrC(F)(F)C(Cl)F,0.138,9251
triethyl citrate,O=C(CC(O)(CC(=O)OCC)C(=O)OCC)OCC,0.138,13850879
ammonia,N,0.14,217
trimethylamine,N(C)(C)C,0.14,1114
heptanal,O=CCCCCCC,0.14,7838
4-decanol,OC(CCC)CCCCCC,0.14,15486
iso-stearyl alcohol,OCCCCCCCCCCCCCCCC(C)C,0.14,56559
eicosan-1-ol,OCCCCCCCCCCCCCCCCCCCC,0.14,11898
cis-pent-2-ene,C(=C\CC)\C,0.141,4483638
methyl acetate,O=C(OC)C,0.142,6335
cis-2-butene,C/C=C\C,0.142,4449912
dimethyl carbonate,COC(=O)OC,0.142,11526
2-methylpropionitrile,N#CC(C)C,0.142,6311
2-chloro-2-methylpropane,ClC(C)(C)C,0.142,10054
2-ethylbutyraldehyde,O=CC(CC)CC,0.143,7081
2-pentanone,O=C(C)CCC,0.143,7607
isobutyl mathacrylate,O=C(OCC(C)C)\C(=C)C,0.143,7074
1-decyne,C(#C)CCCCCCCC,0.143,12456
nonadecan-1-ol,OCCCCCCCCCCCCCCCCCCC,0.143,72522
2-methylpropanal,CC(C)C=O,0.144,6313
butyl vinyl ether,O(\C=C)CCCC,0.144,7817
trans-4-octene,C(=C/CCC)\CCC,0.144,4512642
octadecan-1-ol,OCCCCCCCCCCCCCCCCCC,0.145,7928
ethyl formate,O=COCC,0.146,7734
hexanal,O=CCCCCC,0.146,5949
1-pentadecanitrile,N#CCCCCCCCCCCCCCCC,0.148,62632
heptadecan-1-ol,OCCCCCCCCCCCCCCCCC,0.148,14348
heptanoic acid,O=C(O)CCCCCC,0.149,7803
butyl methacrylate,O=C(OCCCC)\C(=C)C,0.149,7076
1-tetradecanitrile,N#CCCCCCCCCCCCCCC,0.149,78998
1-nonyne,C#CCCCCCCC,0.15,17880
octanoic acid,CCCCCCCC(=O)O,0.15,370
nonanal,CCCCCCCCC=O,0.15,29029
1-tridecanenitrile,N#CCCCCCCCCCCCC,0.15,11884
hexadecan-1-ol,OCCCCCCCCCCCCCCCC,0.151,2581
1-dodecanenitrile,N#CCCCCCCCCCCC,0.152,16177
diethylamine,N(CC)CC,0.154,7730
pentafluorobenzene                    ,Fc1cc(F)c(F)c(F)c1F,0.154,13866746
3-pentanone,O=C(CC)CC,0.154,7016
1-undecanenitrile,N#CCCCCCCCCCC,0.154,15853
1-octyne,CCCCCCC#C,0.155,11864
iso-myristyl alcohol,OCCCCCCCCCCCC(C)C,0.155,9053802
ethyl 2-methylacetoacetate,CCOC(=O)C(C)C(=O)C,0.156,21106586
1-decanenitrile,N#CCCCCCCCCC,0.156,67360
"tetramethyldisiloxane-1,3-diol",O[Si](O[Si](O)(C)C)(C)C,0.157,63863
pentadecan-1-ol,OCCCCCCCCCCCCCCC,0.157,11891
ethyl vinyl ether,O(\C=C)CC,0.158,7732
2-octanol,OC(C)CCCCCC,0.158,18920
2-methylbut-2-ene,C(=C(\C)C)\C,0.159,10113
1-heptanenitrile,N#CCCCCCC,0.159,11866
1-nonanenitrile,N#CCCCCCCCC,0.159,15846
1-heptyne,C#CCCCCC,0.16,11845
3-methyl-2-hexanol,OC(C)C(C)CCC,0.16,15954
5-methyl-2-hexanol ,OC(C)CCC(C)C,0.16,11819
propionitrile,CCC#N,0.162,7566
1-octanenitrile,N#CCCCCCCC,0.162,29026
pentanal,O=CCCCC,0.163,7772
2-methyl-2-hexanol,OC(C)(C)CCCC,0.163,11739
tetradecan-1-ol,OCCCCCCCCCCCCCC,0.163,7917
butanone,CCC(=O)C,0.166,6321
1-hexyne,CCCCC#C,0.166,12209
hexanenitrile,N#CCCCCC,0.166,11846
4-methyl-2-pentanol,OC(C)CC(C)C,0.167,7622
2-nonanol,OC(CCCCCCC)C,0.168,11861
1-octadecylamine,NCCCCCCCCCCCCCCCCCC,0.168,15016
2-methyl-2-pentanol,OC(C)(C)CCC,0.169,11056
tridecan-1-ol,OCCCCCCCCCCCCC,0.169,7915
sec-butylamine,NC(C)CC,0.17,23255
3-methyl-2-pentanol,OC(C)C(C)CC,0.17,10787
4-ethyl-3-hexanol,OC(CC)C(CC)CC,0.17,123993
2-chloro-2-methylbutane,ClC(C)(C)CC,0.171,55090
1-pentyne,C#CCCC,0.172,11806
acetic anhydride,CC(=O)OC(=O)C,0.174,7630
hexanoic acid,CCCCCC(=O)O,0.174,8552
hexyl isocyanate,O=C=N/CCCCCC,0.174,68179
dodecan-1-ol,OCCCCCCCCCCCC,0.175,7901
2-chloropropane,ClC(C)C,0.177,6121
pentanenitrile,N#CCCCC,0.177,7770
1-butyne,C#CCC,0.178,7558
3-heptanol,OC(CC)CCCC,0.178,11036
3-methylbutanoic acid,O=C(O)CC(C)C,0.178,10001
2-methylpentanoic acid,O=C(O)C(C)CCC,0.178,7064
propanone,CC(=O)C,0.179,175
2-methyl-2-propanol,CC(C)(C)O,0.18,6146
2-ethylbutiric acid,O=C(O)C(CC)CC,0.18,6649
heptan-4-ol,OC(CCC)CCC,0.18,11029
isopropyilamine,NC(C)C,0.181,6123
1-undecanol,OCCCCCCCCCCC,0.181,7892
decylamine,NCCCCCCCCCC,0.182,8576
propyne,C#CC,0.183,6095
fluroxene,FC(F)(F)CO\C=C,0.183,9461
"1,9-decadiene",C(=C)\CCCCCC\C=C,0.184,14692
"penta-1,4-diene",C=C\C\C=C,0.185,11099
"2,2-dimethylbutanoic acid",O=C(O)C(C)(C)CC,0.186,11193
butanal,O=CCCC,0.187,256
hexan-2-ol,OC(C)CCCC,0.187,11794
n-octylamine,NCCCCCCCC,0.187,7851
nonylamine,NCCCCCCCCC,0.187,15387
2-methylbutanoic acid,O=C(O)C(C)CC,0.188,8012
butyronitrile,CCCC#N,0.188,7717
"3,3-dimethyl-1-butanol",OCCC(C)(C)C,0.188,11732
2-heptanol,OC(C)CCCCC,0.188,10511
dimethylamine,N(C)C,0.189,654
2-chlorobutane,ClC(C)CC,0.189,6315
acetylene,C#C,0.19,6086
"4,4-dimethyl-2-pentanol",OC(C)CC(C)(C)C,0.19,99440
"2,3-dimethyl-3-pentanol",OC(C)(CC)C(C)C,0.19,11194
2-pentoxyethanol,OCCOCCCCC,0.19,455353
"hexa-1,5-diene",C=C\CC\C=C,0.191,11110
dimethyl succinate,O=C(OC)CCC(=O)OC,0.191,13848341
"trans-1,4-dimethylcyclohexane",C[C@H]1CC[C@H](C)CC1,0.191,10265264
1-chlorooctane,ClCCCCCCCC,0.191,7850
1-decanol,OCCCCCCCCCC,0.191,7882
methyl formate,O=COC,0.192,7577
3-methylbutan-1-ol,OCCC(C)C,0.192,29000
1-nonanol,CCCCCCCCCO,0.193,8574
3-methyl-2-butanol,OC(C)C(C)C,0.194,11239
2-methyl-2-butanol,OC(C)(C)CC,0.194,6165
1-chloroheptane,ClCCCCCCC,0.194,11865
pentan-2-ol,OC(C)CCC,0.195,21011
N-isopentylurethane,O=C(OCC)NCCC(C)C,0.195,4366810
propanal,CCC=O,0.196,512
4-methyl-1-pentanol,OCCCC(C)C,0.196,11793
n-hexylamine,CCCCCCN,0.197,7811
n-heptylamine,NCCCCCCC,0.197,7835
3-methyl-3-hexanol,OC(C)(CC)CCC,0.198,11216
allyl acetate,CC(=O)OCC=C,0.199,13862665
1-octanol,CCCCCCCCO,0.199,932
phosphine,P,0.2,22814
2-methylpropanoic acid,O=C(O)C(C)C,0.2,6341
hexan-3-ol,CCCC(CC)O,0.2,11678
2-methyl-3-hexanol,CCCC(C(C)C)O,0.2,11543
3-ethyl-3-hexanol,OC(CC)(CC)CCC,0.2,62230
2-ethyl-4-methyl-1-pentanol,OCC(CC)CC(C)C,0.2,7533
2-butoxyethanol,CCCCOCCO,0.201,13836399
1-chlorohexane,ClCCCCCC,0.201,10526
N-isobutylurethane,O=C(OCC)NCC(C)C,0.202,10422
1-nitrohexane,[O-][N+](=O)CCCCCC,0.203,12069
"2,2,4,4,6,6-hexamethylcyclotrisilazane",N1[Si](N[Si](N[Si]1(C)C)(C)C)(C)C,0.203,59483
"2,5-dimethyltetrahydrofuran",O1C(C)CCC1C,0.204,13255
"cis-1,4-dimethylcyclohexane",C[C@@H]1CC[C@H](C)CC1,0.204,10179173
pentanoic acid,O=C(O)CCCC,0.205,7701
trichlorofluoromethane,ClC(Cl)(Cl)F,0.207,6149
2-methyl-3-pentanol,OC(CC)C(C)C,0.207,10790
"2,5-dimethoxytetrahydrofuran",O(C)C1OC(OC)CC1,0.207,71430
3-chloro-3-methylpentane,ClC(C)(CC)CC,0.207,120464
acetaldehyde,CC=O,0.208,172
"2,3-dimethyl-2-butanol",CC(C)C(C)(C)O,0.208,11180
ethyl acetoacetate,CCOC(=O)CC(=O)C,0.208,13865426
2-ethyl-1-hexanol,OCC(CC)CCCC,0.209,7434
butanoic acid,CCCC(=O)O,0.21,259
1-chlorobutane,ClCCCC,0.21,7714
1-chloropentane,ClCCCCC,0.21,10512
1-hexanol,CCCCCCO,0.21,7812
n-pentylamine,NCCCCC,0.211,7769
2-methyl-1-pentanol,OCC(C)CCC,0.211,7459
3-methyl-1-pentanol,OCCC(C)CC,0.211,11024
1-heptanol,OCCCCCCC,0.211,7837
2-propanol,CC(C)O,0.212,3644
2-propoxyethanol,OCCOCCC,0.212,16778
2-isopropoxyethanol,OCCOC(C)C,0.212,7705
nitropentane,[O-][N+](=O)CCCCC,0.212,191367
HCN,C#N,0.213,748
stearic acid,O=C(O)CCCCCCCCCCCCCCCCC,0.213,5091
1-chloropropane,ClCCC,0.216,10437
2-nitropropane,CC(C)[N+](=O)[O-],0.216,387
2-methyl-1-propanol,CC(C)CO,0.217,6312
2-butanol,OC(C)CC,0.217,6320
pentan-3-ol,OC(CC)CC,0.218,10947
1-pentanol,OCCCCC,0.219,6040
2-methylbutan-1-ol,OCC(C)CC,0.219,8398
palmitic acid,CCCCCCCCCCCCCCCC(=O)O,0.219,960
"2,2-dimethyl-1-propanol",OCC(C)(C)C,0.22,6164
pentylcyclopentane,C(CCCC1CCCC1)C,0.22,18410
"1,2-epoxybutane",O1C(CC)C1,0.222,7546
ethyl nitrate,CCO[N+](=O)[O-],0.222,11756
vinyl acetate,CC(=O)OC=C,0.223,7616
1-butanol,CCCCO,0.224,258
butylamine,NCCCC,0.224,7716
propylamine,CCCN,0.225,7564
methylcyclopentane,CC1CCCC1,0.225,7024
trifluoromethylbenzene,c1ccc(cc1)C(F)(F)F,0.225,7090
propylcyclopentane,CCCC1CCCC1,0.225,15438
N-propylurethane,O=C(OCC)NCCC,0.225,11699
2-octyne,C(#CCCCCC)C,0.225,16791
chloroethane,ClCC,0.227,6097
nitrobutane,[O-][N+](=O)CCCC,0.227,11799
"1,2-difluorotetrachloroethane",ClC(Cl)(F)C(Cl)(Cl)F,0.227,6187
"trans-1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@H]1C,0.227,21800
"2,2-dimethyl-3-pentanol",OC(CC)C(C)(C)C,0.227,18717
allyl ether,C=CCOCC=C,0.228,13837797
nitrosyl chloride,ClN=O,0.23,16641
2-fluoroacetic acid,FCC(O)=O,0.23,10205670
1-fluoro-2-bromoethane,BrCCF,0.23,12442
tetrachlorodifluoroethane,ClC(Cl)(Cl)C(Cl)(F)F,0.23,6186
2-ethoxyethylamine,O(CC)CCN,0.232,60329
"1,3,5-trioxane",O1COCOC1,0.233,7790
propanoic acid,CCC(=O)O,0.233,1005
3-ethyl-3-pentanol,OC(CC)(CC)CC,0.234,11210
ethylamine,NCC,0.236,6101
1-propanol,CCCO,0.236,1004
"1,1-difluoro-1-chloro-2-bromoethane",BrCC(Cl)(F)F,0.236,2340753
"1,1-difluoro-1-bromo-2-chloroethane",BrC(F)(F)CCl,0.236,10325184
"1,1-difluoro-1-chloro-2-bromopropane",CC(C(F)(F)Cl)Br,0.236,24590970
N-ethylurethane,O=C(OCC)NCC,0.236,11695
acetonitrile,CC#N,0.237,6102
2-ethoxyethanol,CCOCCO,0.237,13836591
2-methyltetrahydrofuran,O1C(C)CCC1,0.241,7028
1-nitropropane,[O-][N+](=O)CCC,0.242,7615
"2-methyl-2,4-pentanediol",CC(O)CC(C)(C)O,0.242,13884973
methylcyclohexane,CC1CCCCC1,0.244,7674
methyl methacrylate,O=C(OC)\C(=C)C,0.245,6406
ethanol,CCO,0.246,682
methyl acetoacetate,CC(=O)CC(=O)OC,0.246,13874867
methoxyethyl acrylate,C=CC(=O)OC(C)OC,0.249,10710415
methylamine,NC,0.25,6089
chloromethane,CCl,0.25,6087
chloroethene                   ,Cl\C=C,0.258,6098
divinyl ether,O(\C=C)\C=C,0.259,7733
2-butyne,C(#CC)C,0.261,9990
methyl isocyanate,O=C=N/C,0.262,11727
hydroxycitronellal,O=CCC(CCCC(O)(C)C)C,0.262,7600
cyclopentane,C1CCCC1,0.263,8896
methylurethane,O=C(OCC)NC,0.263,7466
ethylcyclohexane,CCC1CCCCC1,0.263,14751
3-methoxypropylamine,O(CCCN)C,0.264,1609
acetic acid,CC(=O)O,0.265,171
2-methoxyethylamine,O(CCN)C,0.266,7727
diethylaminoproprionitrile,N#CCCN(CC)CC,0.267,71628
arsine,[AsH3],0.268,22408
2-methoxyethanol,OCCOC,0.269,7728
nitroethane,CC[N+](=O)[O-],0.27,6338
tetraethylurea,O=C(N(CC)CC)N(CC)CC,0.274,13811
diethyl tartrate,CCOC(=O)C(O)C(O)C(=O)OCC,0.277,13871489
methanol,CO,0.278,864
N-nitrosodiamylamine,O=NN(CCCCC)CCCCC,0.28,220998
"1,2-dimethylcyclohexane",C[C@H]1CCCC[C@@H]1C,0.281,221117
"cis-1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,0.281,15765
cyclohexyl acetate,CC(=O)OC1CCCCC1,0.283,11647
citronellal,O=CCC(CC/C=C(/C)C)C,0.287,7506
tetrahydrofuran,C1CCOC1,0.289,7737
ethyl carbamate,O=C(OCC)N,0.29,5439
allyl methacrylate,O=C(OC\C=C)\C(=C)C,0.29,7003
methyl vinyl ketone,CC(=O)C=C,0.291,6322
methyl cyanoacetate,N#CCC(=O)OC,0.291,13867413
dimethyl fumarate,O=C(OC)\C=C\C(=O)OC,0.292,553171
pent-1-ene-3-ol,OC(\C=C)CC,0.293,11525
tetrahydropyran,O1CCCCC1,0.296,8554
cyanovinyl,C=[C]C#N,0.297,13571291
dioxolane,O1CCOC1,0.298,12066
3-dimethylamino-1-propylamine,NCCCN(C)C,0.3,7703
N-nitrosodiisopropylamine,O=NN(C(C)C)C(C)C,0.3,11265
N-nitrosodibutylamine,O=NN(CCCC)CCCC,0.3,12954
N-nitrosodiisobutylamine,O=NN(CC(C)C)CC(C)C,0.3,13229
"N,N-diethylpropanamide",O=C(N(CC)CC)CC,0.304,59577
2-bromo-2-methylpropane,BrC(C)(C)C,0.305,10053
"1,3-dioxane",O1CCCOC1,0.308,10018
cyclohexane,C1CCCCC1,0.31,7787
N-methylbutanamide,O=C(NC)CCC,0.31,26765
N-methylisobutanamide,O=C(NC)C(C)C,0.31,192642
N-methylpiperidine,N1(C)CCCCC1,0.31,11788
hex-5-ene-1-ol,OCCCC\C=C,0.31,63156
"N-methyl-2,2-dimethylpropanamide",O=C(NC)C(C)(C)C,0.31,122446
N-methylpentanamide,O=C(NC)CCCC,0.31,21181
N-nitrosopropylbutylamine,CCCCNCCCN=O,0.31,26325090
allyl glycidyl ether,C=CCOCC1CO1,0.311,13836520
nitromethane,C[N+](=O)[O-],0.313,6135
"2-methylbuta-1,3-diene",CC(=C)C=C,0.313,6309
pent-4-ene-1-ol,OCCC\C=C,0.315,12626
N-nitrosodipropylamine,O=NN(CCC)CCC,0.318,11632
trimethylene oxide,O1CCC1,0.319,9994
propylene carbonate,CC1COC(=O)O1,0.319,7636
2-dimethylaminoethanol,CN(C)CCO,0.319,13854944
"buta-1,3-diene",C=CC=C,0.32,7557
"1,1-dichloroethane",ClC(Cl)C,0.32,6125
N-isopropylacetamide,O=C(NC(C)C)C,0.32,120621
"1,4-dicyanobutane",C1CCC(C(C1)N)N,0.32,4449
N-butylacetamide,O=C(NCCCC)C,0.32,55205
N-tert-butylacetamide,O=C(NC(C)(C)C)C,0.32,12445
N-nitrosoethylbutylamine,CCC(CCC)NN=O,0.32,14169248
sulfonal,O=S(=O)(C(C)(C)S(=O)(=O)CC)CC,0.32,7964
trional,O=S(=O)(C(CC)(C)S(=O)(=O)CC)CC,0.32,6193
but-3-ene-1-ol,OCC\C=C,0.322,62597
propenal,C=CC=O,0.324,7559
cyclohexylamine,NC1CCCCC1,0.326,7677
vinylacetylene,C#C\C=C,0.327,12197
allyl chloride,C=CCCl,0.327,13836674
diisopropyl sulphide,S(C(C)C)C(C)C,0.328,11761
"1,4-dioxane",O1CCOCC1,0.329,29015
propadiene,C(=C)=C,0.33,9642
"1,3-dicyanopropane",NC1CCCC1N,0.33,156255
N-propylacetamide,O=C(NCCC)C,0.33,20119
2-bromopropane,BrC(C)C,0.332,6118
methylmorpholine,O1C(C)CNCC1,0.333,363458
N-methylmorpholine,CN1CCOCC1,0.333,7684
fluorochlorobromomethane,BrC(Cl)F,0.334,71390
cyclopentene,C1CC=CC1,0.335,8544
1-bromononane,BrCCCCCCCCC,0.336,12219
1-bromo-2-methylpropane,BrCC(C)C,0.337,6307
1-bromooctane,BrCCCCCCCC,0.339,7848
N-methylpropanamide,O=C(NC)CC,0.34,13816
"1,1-difluoro-1,2-dichloro-2-bromoethane",BrC(Cl)C(Cl)(F)F,0.34,15077490
N-nitrosomethylbutylamine,CCCCNCN=O,0.34,19956441
"1,6-hexamethylene diisocyanate",O=C=N\CCCCCC/N=C=O,0.34,12637
prop-2-ene-1-ol,C=CCO,0.342,13872989
N-ethylacetamide,O=C(NCC)C,0.342,11752
1-decanethiol,SCCCCCCCCCC,0.342,8577
formic acid,C(=O)O,0.343,278
2-bromo-2-methylbutane,BrC(C)(C)CC,0.343,61487
1-bromoheptane,BrCCCCCCC,0.343,11863
N-nitrosodiethylamine,O=NN(CC)CC,0.345,5708
dibutyl sulfide,S(CCCC)CCCC,0.345,10536
1-nonanethiol,CCCCCCCCCS,0.347,14349
1-bromohexane,BrCCCCCC,0.349,7810
hydrogen sulfide,S,0.35,391
allylamine,C=CCN,0.35,13835977
N-methylacetamide,O=C(NC)C,0.35,6334
lactic acid,CC(C(=O)O)O,0.35,592
but-2-ene-1-ol,C\C=C\CO,0.35,13871721
"1,2-dicyanoethane",NC1CCC1N,0.35,374462
"cis-penta-1,3-diene",C=C\C=C/C,0.35,558883
"trans-penta-1,3-diene",C=C\C=C\C,0.35,56020
cycloheptane,C1CCCCCC1,0.35,8908
pimelic acid,O=C(O)CCCCCC(=O)O,0.35,376
suberic acid,O=C(O)CCCCCCC(=O)O,0.35,10025
sebacic acid,O=C(O)CCCCCCCCC(=O)O,0.35,5004
beta propiolactone,O=C1OCC1,0.351,2275
(E)-oct-2-enal,O=C/C=C/CCCCC,0.351,4446445
"2,3-dimethylbuta-1,3-diene",CC(=C)C(=C)C,0.352,10124
1-octanethiol,CCCCCCCCS,0.353,7852
2-methylpropenoic acid,CC(=C)C(=O)O,0.354,3951
"N,N'-dimethylpiperazine",N1(C)CCN(C)CC1,0.354,7530
1-bromopentane,BrCCCCC,0.356,7766
acrylic acid,C=CC(=O)O,0.357,6333
1-heptanethiol,SCCCCCCC,0.357,14680
dipropyl sulphide,S(CCC)CCC,0.358,7827
chlorine,[Cl],0.36,4514529
"1,1-dichloroethene           ",C=C(Cl)Cl,0.36,13835316
1-bromobutane,BrCCCC,0.36,7711
pentafluorophenol,Fc1c(F)c(F)c(F)c(O)c1F,0.36,12499
N-nitrosomethylpropylamine,CCCNCN=O,0.36,19953955
pinacol,CC(C)(O)C(C)(C)O,0.36,21109330
octahydroazocine,C1CCCNCCC1,0.36,13638
"dodecan-1,12-diol",OCCCCCCCCCCCCO,0.36,72056
"1,2-butanediol",CCC(CO)O,0.361,10948
1-hexanethiol,SCCCCCC,0.361,7815
"1,1,2-trifluoro-1,2-dibromoethane",BrC(F)(F)C(Br)F,0.362,71312
"1,1,1-trifluoro-2,2-dibromoethane",BrC(Br)C(F)(F)F,0.362,2293678
"1,1,1-trifluoro-2,3-dibromopropane",BrC(CBr)C(F)(F)F,0.362,2018460
"N,N-dimethylacetamide",O=C(N(C)C)C,0.363,29107
ethyl trichloroacetate,ClC(Cl)(Cl)C(=O)OCC,0.365,21169510
1-bromopropane,BrCCC,0.366,7552
"N,N-dimethylformamide",CN(C)C=O,0.367,5993
"2,2-dimethyl-1,3-propanediol",CC(C)(CO)CO,0.367,13835293
4-methylpiperidine,N1CCC(C)CC1,0.368,62589
furan,c1ccoc1,0.369,7738
2-methylpiperidine,N1C(C)CCCC1,0.369,7686
caprolactam,O=C1NCCCCC1,0.369,7480
1-pentanethiol,SCCCCC,0.369,7776
nitric oxide,[N]=O,0.37,127983
sulfur dioxide,O=S=O,0.37,1087
bromoethane,BrCC,0.37,6092
"1,1,1-trichloroethane",ClC(Cl)(Cl)C,0.37,6042
"1,2-dichloropropane                   ",ClCC(Cl)C,0.37,6316
norbornane,C1CC2CCC1C2,0.37,8878
"1,10-decanediol",OCCCCCCCCCCO,0.37,34095
chloroacetonitrile,ClCC#N,0.372,7568
2-methylfuran,Cc1ccco1,0.372,10340
(E)-hex-2-enal,CCC/C=C/C=O,0.372,4444608
2-methylcyclohexanone,O=C1CCCCC1C,0.372,10939
butyl urea,O=C(N)NCCCC,0.372,11107
propylene glycol,CC(CO)O,0.373,13835224
cyclopentanone,C1CCC(=O)C1,0.373,8141
diethyl sulfide,S(CC)CC,0.373,9233
N-nitrosomethylethylamine,CCNCN=O,0.374,23621376
"1,3-difluorobenzene",Fc1cccc(F)c1,0.374,21111806
hexamethyldisilathiane,S([Si](C)(C)C)[Si](C)(C)C,0.374,69371
"2,6-difluoropyridine",c1cc(nc(c1)F)F,0.375,66565
"1,9-nonanediol",OCCCCCCCCCO,0.375,18685
cyclohexane carboxaldehyde,O=CC1CCCCC1,0.379,15443
malonic acid,C(C(=O)O)C(=O)O,0.38,844
methyl propyl sulfide,S(CCC)C,0.38,18607
tetramethyl urea,O=C(N(C)C)N(C)C,0.38,11930
"1,8-octanediol",OCCCCCCCCO,0.38,62628
"1,8-dichlorooctane",ClCCCCCCCCCl,0.38,67653
ethylene carbonate,C1COC(=O)O1,0.381,7030
"1,7-heptanediol",OCCCCCCCO,0.381,11875
butanethiol,SCCCC,0.382,7721
"1,8-cineole",O2C1(CCC(CC1)C2(C)C)C,0.383,2656
"1,4-difluorobenzene                   ",Fc1ccc(F)cc1,0.384,21108550
propanethiol,SCCC,0.385,7560
"1,6-hexanediol",OCCCCCCO,0.385,13839416
2-methylaminoethanol,CNCCO,0.386,13836021
2-amino-2-methyl-1-propanol,CC(C)(N)CO,0.386,13835861
gamma-butyrolactone,O=C1OCCC1,0.387,7029
(E)-but-2-enal,O=C/C=C/C,0.387,394562
3-chloropropionitrile,ClCCC#N,0.387,10498
"1,5-pentanediol",C(CCO)CCO,0.388,13839441
3-chloroprop-1-yne,C#CCCl,0.39,21112738
dichloromethane,ClCCl,0.39,6104
acetaldoxime,N(/O)=C\C,0.39,4481813
acetone oxime,N(/O)=C(/C)C,0.39,60524
methyl ethyl sulfide,S(CC)C,0.39,11729
"1,2-difluorobenzene",Fc1ccccc1F,0.39,9325
"1,3-diethylurea",O=C(NCC)NCC,0.39,11694
1-methylcyclohexene,CC1=CCCCC1,0.391,11086
linalool,CC(=CCCC(C)(C=C)O)C,0.391,13849981
ethanethiol,CCS,0.392,6103
N-nitrosodimethylamine,O=NN(C)C,0.393,5894
"1,4-butanediol",C(CCO)CO,0.395,13835209
cyclohexene,C1CCC=CC1,0.395,7788
"1,3-propanediol",C(CO)CO,0.397,13839553
bromomethane                          ,BrC,0.4,6083
alpha methylacrolein,O=C\C(=C)C,0.4,6314
isobutanamide,O=C(N)C(C)C,0.4,61707
"2,3,5,6-tetrafluorophenol",Fc1cc(F)c(F)c(O)c1F,0.4,63054
2-ethyl-2-hexenal,O=C/C(=C/CCC)CC,0.4,4510484
L-menthol,O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1,0.4,15803
18 crown 6,C1COCCOCCOCCOCCOCCO1,0.4,26563
boc-glycine,O=C(OC(C)(C)C)NCC(=O)O,0.402,70660
cyclohexanone,C1CCC(=O)CC1,0.403,7679
ethylene glycol,C(CO)O,0.404,13835235
dimethyl sulfide,S(C)C,0.404,1039
chloroacetic acid,ClCC(O)=O,0.404,10772140
N-methylformamide,O=CNC,0.405,28994
propynol,C(#CO)C,0.406,4937830
pyrrolidin,C1CCNC1,0.406,29008
3-chloro-1-propanol,ClCCCO,0.407,11809
"1,3-dichloropropane                   ",ClCCCCl,0.408,8543
cyclopropane,C1CC1,0.41,6111
"2,4-hexanedione",O=C(C)CC(=O)CC,0.41,68832
2-diethylaminoethanol,CCN(CC)CCO,0.41,13842001
"2,4-heptanedione",O=C(C)CC(=O)CCC,0.41,22191
"2,4-octanedione",O=C(CC(=O)CCCC)C,0.41,75951
"3,5-octanedione",O=C(CC)CC(=O)CCC,0.41,72793
"2,4-nonanedione",O=C(CC(=O)CCCCC)C,0.41,72551
"4,6-nonanedione",O=C(CCC)CC(=O)CCC,0.41,24641
16 crown 5,O1CCCOCCOCCOCCOCC1,0.41,11632871
15 crown 5,O1CCOCCOCCOCCOCC1,0.411,33416
"2,4-pentanedione",CC(=O)CC(=O)C,0.412,29001
"1,4-dichlorobutane",ClCCCCCl,0.413,21106032
cyclooctane,C1CCCCCCC1,0.413,8909
cycloheptene,C\1=C\CCCCC/1,0.414,11857
cyclopentadiene,C1C=CC=C1,0.417,7330
"2,3-dimethyl-2,3-dinitrobutane",CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-],0.418,69982
2-chloroethanol,ClCCO,0.419,21106015
crotonic acid,O=C(O)/C=C/C,0.419,552744
butanamide,O=C(N)CCC,0.42,10464
4-(trifluoromethyl)phenol,FC(F)(F)c1ccc(O)cc1,0.42,61191
3-(trifluoromethyl)acetophenone,FC(F)(F)c1cccc(C(=O)C)c1,0.42,61001
12 crown 4,C1COCCOCCOCCO1,0.42,8912
piperidine,C1CCNCC1,0.422,7791
"1,5-diaminopentane",NCCCCCN,0.422,13866593
3-(trifluoromethyl)phenol,FC(F)(F)c1cc(O)ccc1,0.425,7098
cyclopentanol,C1CCC(C1)O,0.427,7026
"trans-1,2-dichloroethene              ",Cl[C@H]=CCl,0.43,553742
trichloromethane,ClC(Cl)Cl,0.43,5977
"1,4-diaminobutane",C(CCN)CN,0.431,13837702
morpholine,C1CNCCO1,0.434,13837537
pinane,CC2(C)C1CC2C(CC1)C,0.434,9724
6-amino-1-hexanol,OCCCCCCN,0.435,18801
pent-3-yne-1-ol,C(#CCCO)C,0.436,59674
"cis-1,2-dichloroethene                ",Cl[C@H]=CCl,0.44,558928
propionamide,O=C(N)CC,0.44,6330
"1,1-diemthyl urea",O=C(N)N(C)C,0.44,11244
"1,3-dimethylurea",O=C(NC)NC,0.44,7021
pentanamide,O=C(N)CCCC,0.44,11795
delta-pentanolactone,O=C1OCCCC1,0.441,10488
nitrocyclohexane,[O-][N+](=O)C1CCCCC1,0.441,13647
alpha-pinene,CC1=CCC2CC1C2(C)C,0.441,6402
5-amino-1-pentanol,OCCCCCN,0.443,68156
heptyl methacrylate,O=C(OCCCCCCC)\C(=C)C,0.445,71876
"1,3-diaminopropane",NCCCN,0.446,415
chlorocyclohexane,ClC1CCCCC1,0.448,10487
hydrogen peroxide,OO,0.451,763
ethanolamine,C(CO)N,0.458,13835336
4-amino-1-butanol,OCCCCN,0.458,24099
acetamide,O=C(N)C,0.46,173
tetrachloromethane,ClC(Cl)(Cl)Cl,0.46,5730
cyclohexanol,C1CCC(CC1)O,0.46,7678
cyclooctene,C1CCC/C=C\CC1,0.46,553642
trichloronitromethane,ClC(Cl)(Cl)[N+]([O-])=O,0.461,13861343
ethylene diamine,C(CN)N,0.462,13835550
3-amino-1-propanol,OCCCN,0.465,8733
N-methylpiperazine,N1CCN(C)CC1,0.467,48024
trans-decalin,C1CC[C@@H]2CCCC[C@H]2C1,0.467,10265270
formamide,O=CN,0.468,693
2-fluoropyrimidine,c1cnc(nc1)F,0.47,124968
5-fluoropyrimidine,Fc1cncnc1,0.47,62808
cyclodecane,C1CCCCCCCCC1,0.474,8910
fluorobenzene,Fc1ccccc1,0.477,9614
octafluoronaphthalene,Fc2c1c(F)c(F)c(F)c(F)c1c(F)c(F)c2F,0.482,60886
myrcene,CC(=CCCC(=C)C=C)C,0.483,28993
phenyltrimethoxysilane,O(C)[Si](OC)(OC)c1ccccc1,0.487,17131
4-fluorotoluene,Cc1ccc(F)cc1,0.488,13875283
2-fluoropyridine,c1ccnc(c1)F,0.489,9363
geraniol,CC(=CCC/C(=C/CO)/C)C,0.493,13849989
norbornadiene,C/1C=2CCC\1=C\C=2,0.495,11351244
2-fluoropyrazine,c1cnc(cn1)F,0.496,558020
allyl bromide,C=CCBr,0.497,7553
limonene,CC1=CCC(CC1)C(=C)C,0.497,20939
hydrogen selenide,[SeH2],0.5,518
"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,0.5,6326
camphoric acid,O=C(O)C1CCC(C(=O)O)(C)C1(C)C,0.5,20198
urea,C(=O)(N)N,0.501,1143
3-fluoropyridine,c1cc(cnc1)F,0.504,61111
"cis-1,3-dichloropropene",Cl[C@H]=CCCl,0.506,4444456
camphor,O=C1CC2CCC1(C)C2(C)C,0.506,2441
isophorone,O=C1\C=C(/CC(C)(C)C1)C,0.511,6296
D-3-carene,C\1(=C\C[C@@H]2[C@H](C/1)C2(C)C)C,0.511,391428
glycerol,C(C(CO)O)O,0.512,733
cycloheptanol,OC1CCCCCC1,0.513,9970
hydrazine,NN,0.514,8960
"1,3-cyclohexadiene",C\1=C\C=C/CC/1,0.515,11117
adipic acid,C(CCC(=O)O)CC(=O)O,0.515,191
trichloroethene                       ,Cl\C=C(/Cl)Cl,0.52,13837280
dimethyl sulfoxide,CS(=O)C,0.522,659
succinic acid,OC(CCC(O)=O)=O,0.522,1078
diethanolamine,C(CO)NCCO,0.523,13835604
trichloroacetic acid,ClC(Cl)(Cl)C(O)=O,0.524,10772050
beta-pinene,C1(=C)\C2CC(CC1)C2(C)C,0.525,14198
methylacetyl urea,O=C(NC(=O)N)CC,0.53,71787
"2,5-dimethylpiperazine",N1CC(NCC1C)C,0.53,7528
bicyclohexyl,C1CC(CCC1)C2CCCCC2,0.531,6827
"2,2-dimethylcyclopropanecarboxamide",O=C(N)C1CC1(C)C,0.535,499714
"3-chloropropan-1,2-diol",ClCC(O)CO,0.536,7018
"1,1,1,2-tetrachloroethane             ",ClCC(Cl)(Cl)Cl,0.54,11911
chlorobromomethane                   ,BrCCl,0.541,6093
allyl thiol,C=CCS,0.542,13836713
"1,3-dichloropropan-2-ol",ClCC(O)CCl,0.546,21106535
"1,2,3-trichloropropane",ClCC(Cl)CCl,0.547,7013
2-methylpiperazine,N1CC(NCC1)C,0.55,59447
cis-decalin,C1CC[C@H]2CCCC[C@H]2C1,0.55,10179239
"1,4-cyclohexanedione-2,5-dicarboxylate",O=C(OCC)C1C(=O)CC(C(=O)C1)C(=O)OCC,0.551,86007
alpha terpineol,OC([C@H]1C/C=C(/C)CC1)(C)C,0.553,390927
terpinen-4-ol,CC1=CCC(CC1)(C(C)C)O,0.553,10756
"2,2,2-trichloroethanol",ClC(Cl)(Cl)CO,0.558,7961
cyclohex-2-ene-1-ol,OC1\C=C/CCC1,0.559,12643
N-formylmorpholine,O=CN1CCOCC1,0.561,19231
triethanolamine,OCCN(CCO)CCO,0.569,13835630
piperazine,C1CNCCN1,0.57,13835459
3-fluoroanisole,Fc1cccc(OC)c1,0.571,9581
4-fluoroanisole,Fc1ccc(OC)cc1,0.571,13875196
1-bromo-4-chlorobutane,BrCCCCCl,0.571,73412
heptylbenzene,c1ccccc1CCCCCCC,0.577,13492
octylbenzene,c1ccccc1CCCCCCCC,0.579,15747
cyclohexanone oxime,O\N=C1\CCCCC1,0.58,7236
isobutylbenzene,c1ccccc1CC(C)C,0.58,10410
N-methylimidazole,Cn1ccnc1,0.589,1348
neral,O=C\C=C(/CC/C=C(/C)C)C,0.589,558878
dimethylsulfone,O=S(=O)(C)C,0.59,5978
hexylbenzene,c1ccccc1CCCCCC,0.591,13487
dichlorobromomethane                 ,BrC(Cl)Cl,0.593,6119
pentylbenzene,c1ccccc1CCCCC,0.594,10404
2-methylpyridine,Cc1ccccn1,0.598,13839199
1-chloro-4-fluorobenzene,Fc1ccc(Cl)cc1,0.598,9228
2-methylpyrimidine,n1cccnc1C,0.6,71089
"1,1,2,2-tetrachloroethane             ",ClC(Cl)C(Cl)Cl,0.6,6342
3-fluorobenzoic acid,O=C(O)c1cc(F)ccc1,0.6,9574
"cis-1,2-cyclohexanediol",C1CC[C@@H]([C@@H](C1)O)O,0.6,83866
"trans-1,2-cyclohexanediol",O[C@@H]1CCCC[C@H]1O,0.6,83850
(4-fluorophenyl)acetic acid,Fc1ccc(cc1)CC(=O)O,0.6,9454
butylbenzene,c1ccccc1CCCC,0.6,7419
toluene,Cc1ccccc1,0.601,1108
isopropylbenzene,CC(C)c1ccccc1,0.602,7128
sec-butylbenzene,c1ccccc1C(CC)C,0.603,8356
2-propylpyridine,n1ccccc1CCC,0.604,62530
propylbenzene,c1ccccc1CCC,0.604,7385
"1,3-diisopropylbenzene",c1ccc(cc1C(C)C)C(C)C,0.605,7170
pyrimidine,c1cncnc1,0.606,8903
"2,6-dimethylpyridine",Cc1cccc(C)n1,0.607,13842613
"2,3,4-trichlorobut-1-ene",Cl/C(=C)C(Cl)CCl,0.607,16159
4-isopropyltoluene,c1cc(ccc1C(C)C)C,0.607,7183
benzene,c1ccccc1,0.61,236
geranial,O=C/C=C(/CC/C=C(/C)C)C,0.61,553578
pyrrole,c1cc[nH]c1,0.613,7736
2-ethylpyridine,n1ccccc1CC,0.613,7242
ethylbenzene,CCc1ccccc1,0.613,7219
"1,4-dimethylbenzene",Cc1ccc(cc1)C,0.613,7521
bromocyclohexane,BrC1CCCCC1,0.615,7672
1-iodohexane,ICCCCCC,0.615,12010
2-ethylpyrazine,n1ccnc(c1)CC,0.616,24533
itaconic acid,O=C(O)\C(=C)CC(=O)O,0.617,789
tert-butylbenzene,c1ccccc1C(C)(C)C,0.619,7088
pyrazole,n1cccn1,0.62,1019
erythritol,OCC(O)C(O)CO,0.62,13835932
4-pentylpyridine,CCCCCc1ccncc1,0.62,65750
tert-pentylbenzene,c1ccccc1C(CC)(C)C,0.62,15461
1-iodopentane,ICCCCC,0.621,11830
2-iodopropane,IC(C)C,0.622,6122
tetrahydrothiophene,S1CCCC1,0.623,1095
"1,3-dimethylbenzene",Cc1cccc(c1)C,0.623,7641
4-propylpyridine,CCCc1ccncc1,0.627,63903
1-iodobutane,ICCCC,0.628,10497
pyrazine,c1cnccn1,0.629,8904
2-methylpyrazine,n1ccnc(c1)C,0.629,7688
4-methylpyridine,Cc1ccncc1,0.63,13874733
5-ethoxypyrimidine,CCOc1cncnc1,0.63,10437135
4-ethyltoluene,c1cc(ccc1CC)C,0.63,11660
pyridine,c1ccncc1,0.631,1020
3-methylpyridine,Cc1cccnc1,0.631,21106520
4-tert-butylpyridine,n1ccc(cc1)C(C)(C)C,0.631,18724
"2,5-dimethylpyridine",n1cc(ccc1C)C,0.633,11042
1-iodopropane,ICCC,0.634,31029
4-ethylpyridine,CCc1ccncc1,0.634,21106560
"2,4-dimethylpyridine",Cc1ccnc(C)c1,0.634,21132380
m-diethylbenzene,c1ccc(cc1CC)CC,0.637,8531
carvone,O=C1\C(=C/C[C@H](/C(=C)C)C1)C,0.638,15855
iodoethane,ICC,0.64,6100
tetrachloroethene                     ,Cl/C(Cl)=C(/Cl)Cl,0.64,13837281
3-ethylpyridine,CCc1cccnc1,0.64,21105905
2-methoxypyridine,O(c1ncccc1)C,0.641,66809
"1,4-diethylbenzene",c1cc(ccc1CC)CC,0.645,7448
pentachloroethane                    ,ClC(Cl)C(Cl)(Cl)Cl,0.648,6179
"1,3,5-trimethylbenzene                ",Cc1cc(cc(c1)C)C,0.649,7659
2-methyl-3-isobutylpyrazine,n1ccnc(c1C)CC(C)C,0.65,24535
fluometuron,O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C,0.65,15702
"2,3-diethylpyrazine",n1ccnc(c1CC)CC,0.651,25552
dipropyl disulfide,S(SCCC)CCC,0.653,11871
ethyl 3-phenylpropanoate,O=C(OCC)CCc1ccccc1,0.654,15409
"2,3-dimethylpyrazine",n1ccnc(c1C)C,0.657,20843
"2,3-dimethylpyridine",n1cccc(c1C)C,0.657,10940
furoic acid,OC(=O)c1ccco1,0.658,10251740
"3,5-dimethylpyridine",n1cc(cc(c1)C)C,0.659,11077
trimethylpyrazine,n1cc(nc(c1C)C)C,0.659,24972
2-fluorophenol,Fc1ccccc1O,0.66,9326
ethyl phenylacetate,O=C(Cc1ccccc1)OCC,0.66,13885245
diisobutyl phthalate,O=C(OCC(C)C)c1ccccc1C(=O)OCC(C)C,0.66,6524
phenyl acetate,CC(=O)Oc1ccccc1,0.661,28969
"1,2-dimethylbenzene",Cc1ccccc1C,0.663,6967
"1,2,4-triazole",n1cnnc1,0.664,8900
pyridine N-oxide,c1cc[n+](cc1)[O-],0.664,12229
3-fluorophenol,Fc1cccc(O)c1,0.667,9360
1-methyl-2-isopropylbenzene,c1cccc(c1C(C)C)C,0.669,10253
pyridazine,c1ccnnc1,0.67,8902
4-fluorophenol,Fc1ccc(O)cc1,0.67,9350
diethyl disulphide,S(SCC)CC,0.671,7786
durene,c1c(c(cc(c1C)C)C)C,0.674,6999
propyl benzoate,O=C(OCCC)c1ccccc1,0.675,15965
iodomethane,CI,0.676,6088
"3,4-dimethylpyridine",n1ccc(c(c1)C)C,0.676,10937
"2,4-difluoronitrobenzene",O=[N+]([O-])c1ccc(F)cc1F,0.677,21106036
"1,2,4-trimethylbenzene                ",c1c(ccc(c1C)C)C,0.677,6977
ethynyl benzene,C#Cc1ccccc1,0.679,10364
4-methoxypyridine,O(c1ccncc1)C,0.68,62489
2-ethoxypyrimidine,CCOc1ncccn1,0.68,10384035
2-ethyltoluene,c1cccc(c1CC)C,0.68,11409
di-n-pentyl phthalate,O=C(OCCCCC)c1ccccc1C(=O)OCCCCC,0.68,8243
ethyl phenyl ether,O(c1ccccc1)CC,0.681,7391
methyl p-methoxybenzoate,O=C(OC)c1ccc(OC)cc1,0.681,21108577
4-methylpyridine N-oxide,[O-][n+]1ccc(cc1)C,0.684,13257
"1,8-dibromooctane",BrCCCCCCCCBr,0.684,70682
"1,2-bis[2-(2-methoxyethoxy)ethoxy]benzene",O(c1ccccc1OCCOCCOC)CCOCCOC,0.684,4228778
tetramethylpyrazine,n1c(c(nc(c1C)C)C)C,0.685,13658
"2,5-dimethylpyrazine",n1c(cnc(c1)C)C,0.686,28992
di-n-hexyl phthalate,O=C(OCCCCCC)c1ccccc1C(=O)OCCCCCC,0.686,6528
thiophene,c1ccsc1,0.687,7739
2-methylthiophene,Cc1cccs1,0.688,21168808
o-diethylbenzene,c1cccc(c1CC)CC,0.688,8335
butyl benzoate,O=C(OCCCC)c1ccccc1,0.688,8374
methylthiophene,Cc1ccsc1,0.689,21111820
ethyl benzoate,O=C(OCC)c1ccccc1,0.689,6897
2-furaldehyde,c1cc(oc1)C=O,0.69,13863629
phenylsilane,c1ccccc1[SiH3],0.69,12228
4-fluoroacetophenone,O=C(C)c1ccc(F)cc1,0.69,21112023
3-(trifluoromethyl)-4-nitrophenol,O=[N+]([O-])c1c(cc(O)cc1)C(F)(F)F,0.69,6665
methyl 4-phenylbutyrate,O=C(OC)CCCc1ccccc1,0.693,247721
2-propoxypyrazine,CCCOc1cnccn1,0.695,10437215
dimethyl disulphide,S(SC)C,0.696,11731
4-methylanisole,Cc1ccc(OC)cc1,0.699,13865438
2-methoxypyrimidine,O(c1ncccn1)C,0.7,120489
2-ethoxypyrazine,O(c1nccnc1)CC,0.7,2039535
di-n-butyl phthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0.7,13837319
methyl phenylacetate,O=C(OC)Cc1ccccc1,0.703,7278
4-chlorotoluene                       ,Cc1ccc(cc1)Cl,0.705,13875160
thiazole,n1ccsc1,0.706,8899
anisole,COc1ccccc1,0.708,7238
3-methylanisole,Cc1cc(OC)ccc1,0.709,21106135
imidazole,c1cnc[nH]1,0.71,773
dibromomethane                        ,BrCBr,0.71,2916
2-methylimidazole,n1ccnc1C,0.71,12225
fumaric acid,C(=C/C(=O)O)\C(=O)O,0.71,10197150
"2,2,2-trichloroacetamide",ClC(Cl)(Cl)C(=O)N,0.71,55091
"2-bromo-1,2-dodecanediol",CCCCCCCCCCC(CO)(O)Br,0.71,26325085
"3-bromo-1,2-dodecanediol",CCCCCCCCCC(C(CO)O)Br,0.71,26325087
"5-bromo-1,2-dodecanediol",CCCCCCCC(CCC(CO)O)Br,0.71,26325088
"1,6-dibromohexane",BrCCCCCCBr,0.711,11862
di-n-propyl phthalate,O=C(OCCC)c1ccccc1C(=O)OCCC,0.713,8241
farsenol,OCC=C(CCC=C(CC\C=C(/C)C)C)C,0.716,3210
3-phenyl-1-propene,C=C\Cc1ccccc1,0.717,8950
chlorobenzene,c1ccc(cc1)Cl,0.718,7676
2-chloropyrimidine,c1cnc(nc1)Cl,0.72,66996
5-chloropyrimidine,Clc1cncnc1,0.72,10437074
dodecanophenone,O=C(c1ccccc1)CCCCCCCCCCC,0.72,66896
methyl 2-methylbenzoate,O=C(OC)c1ccccc1C,0.722,30595
"1,3-dibromopropane",BrCCCBr,0.723,7710
"1,5-dibromopentane",BrCCCCCBr,0.723,7809
4-methoxypyridine N-oxide,[O-][n+]1ccc(OC)cc1,0.724,63908
4-ethoxypyridine N-oxide,[O-][n+]1ccc(OCC)cc1,0.724,221226
2-methylanisole,Cc1ccccc1OC,0.725,21105959
2-chloropyrazine,Clc1nccnc1,0.727,66021
2-methoxypyrazine,O(c1nccnc1)C,0.727,17443
D-arabitol,OC[C@@H](O)C(O)[C@H](O)CO,0.728,84971
L-arabitol,OC[C@H](O)C(O)[C@@H](O)CO,0.728,388391
"1,2,3-trimethylbenzene",c1(cccc(c1C)C)C,0.728,10236
di-n-ethyl phthalate,CCOC(=O)c1ccccc1C(=O)OCC,0.729,13837303
2-acetylpyridine,O=C(c1ncccc1)C,0.73,13648
methyl 2-pyrimidinecarboxylate,O=C(OC)c1ncccn1,0.73,2849146
methyl 5-pyrimidinecarboxylate,O=C(OC)c1cncnc1,0.73,222538
ethyl 2-pyrazinecarboxylate,O=C(OCC)c1nccnc1,0.73,73390
ethyl 2-pyrimidinecarboxylate,O=C(OCC)c1ncccn1,0.73,10437335
"3,4-dimethylbenzoic acid",O=C(O)c1cc(c(cc1)C)C,0.73,11576
4-ethylbenzoic acid,O=C(O)c1ccc(cc1)CC,0.73,11589
methyl 4-methylbenzoate,O=C(OC)c1ccc(cc1)C,0.73,7175
4-butylbenzoic acid,O=C(O)c1ccc(cc1)CCCC,0.73,79969
3-chloropyridine,Clc1cccnc1,0.732,11784
"1,4-dibromobutane",BrCCCCBr,0.733,7765
methyl benzoate,O=C(OC)c1ccccc1,0.733,6883
2-cyanopyridine,N#Cc1ncccc1,0.734,7241
3-chlorotoluene,Cc1cc(Cl)ccc1,0.736,13875230
2-chloropyridine,Clc1ncccc1,0.738,7689
2-cyanopyrimidine,c1cnc(nc1)C#N,0.74,2038738
4-chloropyridine,Clc1ccncc1,0.74,11785
3-fluoroacetanilide,O=C(Nc1cccc(F)c1)C,0.74,9218
benzonitrile,c1ccc(cc1)C#N,0.742,7224
5-methylfurfural,O=Cc1oc(cc1)C,0.744,11600
"1,2-dibromoethane                     ",BrCCBr,0.747,7551
dibromoethene,Br[C@H]=[C@H]Br,0.748,558875
benzyl methyl ketone,O=C(C)Cc1ccccc1,0.748,21106366
3-cyanopyridine,c1cc(cnc1)C#N,0.75,78
4-cyanopyridine,N#Cc1ccncc1,0.75,7225
3-phenylpropanoic acid,OC(=O)CCc1ccccc1,0.75,10181339
phenylacetonitrile,c1ccc(cc1)CC#N,0.751,13839308
methyl 2-pyrazinecarboxylate,O=C(OC)c1nccnc1,0.752,65523
methyl 3-methylbenzoate,O=C(OC)c1cc(ccc1)C,0.754,7157
4-carboethoxypyridine N-oxide,[O-][n+]1ccc(C(=O)OCC)cc1,0.755,2937774
methyl p-acetoxybenzoate,O=C(Oc1ccc(cc1)C(=O)OC)C,0.755,502855
ethyl isonicotinate,O=C(OCC)c1ccncc1,0.756,14556
L-glutamic acid,C(CC(=O)O)[C@@H](C(=O)O)N,0.757,30572
borneol,OC2CC1CCC2(C)C1(C)C,0.757,58234
4-phenylbutyronitrile,N#CCCCc1ccccc1,0.759,67460
4-fluoroaniline,Fc1ccc(N)cc1,0.76,9349
adamantane,C1C2CC3CC1CC(C2)C3,0.76,8883
2-cyanopyrazine,N#Cc1nccnc1,0.761,65936
2-chlorotoluene                       ,Cc1ccccc1Cl,0.762,13875281
alpha-isomethyl ionone,O=C(\C=C\C1C(=C/CCC1(C)C)\C)C,0.762,4445317
"cyclohepta-1,3,5-triene",C1=C\C/C=C\C=C1,0.764,10534
benzoylacetone,O=C(c1ccccc1)CC(=O)C,0.766,6898
4-acetylpyridine,O=C(c1ccncc1)C,0.771,13644
3-phenylpropionitrile,N#CCCc1ccccc1,0.771,12061
chlorodibromomethane                 ,BrC(Br)Cl,0.775,29036
lilial,O=CC(Cc1ccc(cc1)C(C)(C)C)C,0.775,199342
octanophenone,O=C(c1ccccc1)CCCCCCC,0.779,66895
p-toluene isocyanate,O=C=N\c1ccc(cc1)C,0.78,62534
o-toluene isocyanate,O=C=N\c1ccccc1C,0.78,62408
dimethyl phthalate,O=C(OC)c1ccccc1C(=O)OC,0.78,13837329
benzoquinone,C1=CC(=O)C=CC1=O,0.781,4489
butyl 2-hydroxybenzoate,O=C(OCCCC)c1ccccc1O,0.784,15495
heptanophenone,O=C(c1ccccc1)CCCCCC,0.785,66887
phenyl isocyanate,O=C=N/c1ccccc1,0.787,7389
butyrophenone,CCCC(=O)c1ccccc1,0.788,9893
hexanophenone,O=C(c1ccccc1)CCCCC,0.79,63518
4-propylphenol,Oc1ccc(cc1)CCC,0.793,12060
propyl 2-hydroxybenzoate,O=C(OCCC)c1ccccc1O,0.793,62310
3-phenyl-1-propylchloride,ClCCCc1ccccc1,0.794,7420
3-acetylpyridine,CC(=O)c1cccnc1,0.795,13856009
valerophenone,O=C(c1ccccc1)CCCC,0.795,59482
4-formylpyridine,O=Cc1ccncc1,0.796,12816
4-butylphenol,Oc1ccc(cc1)CCCC,0.796,14678
allyl iodide,C=CCI,0.8,21171407
pentaerythritol,OCC(CO)(CO)CO,0.8,7984
4-ethylphenol,Oc1ccc(cc1)CC,0.8,28982
4-carbomethoxypyridine N-oxide,[O-][n+]1ccc(C(=O)OC)cc1,0.8,206561
2-isopropoxyphenol,O(c1ccccc1O)C(C)C,0.8,19709
2-phenylethylchloride,ClCCc1ccccc1,0.801,21168831
ethyl 2-hydroxybenzoate,O=C(OCC)c1ccccc1O,0.802,21105897
benzyl alcohol,c1ccc(cc1)CO,0.803,13860335
propiophenone,CCC(=O)c1ccccc1,0.804,6881
5-phenyl-1-pentanol,OCCCCCc1ccccc1,0.804,55443
6-phenyl-1-hexanol,OCCCCCCc1ccccc1,0.804,453675
phenol,c1ccc(cc1)O,0.805,971
4-fluorobenzoic acid,O=C(O)c1ccc(F)cc1,0.805,9579
"1,4-dimethoxybenzene",COc1ccc(OC)cc1,0.806,21105878
3-methylacetophenone,O=C(C)c1cccc(C)c1,0.806,21168813
2-ethoxyphenol,O(c1ccccc1O)CC,0.807,60121
3-phenylpropanamine,c1ccccc1CCCN,0.808,15427
uracil,c1c[nH]c(=O)[nH]c1=O,0.81,1141
"1,3-dimethyluracil",O=C1N(C(=O)\C=C/N1C)C,0.81,63310
4-methylbenzyl alcohol,OCc1ccc(cc1)C,0.81,11021
citric acid,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,0.81,305
4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,0.81,13846663
3-butoxyphenol,O(c1cccc(O)c1)CCCC,0.81,79280
4-tert-pentylphenol,Oc1ccc(cc1)C(C)(C)CC,0.81,21106091
phenylacetaldehyde,O=CCc1ccccc1,0.811,13876539
2-phenylethanol,c1ccc(cc1)CCO,0.811,5830
4-phenyl-1-butanol,OCCCCc1ccccc1,0.811,69340
4-chloropyridine N-oxide,[O-][n+]1ccc(Cl)cc1,0.814,63889
chloral hydrate,ClC(Cl)(Cl)C(O)O,0.814,2606
3-methylbenzyl alcohol,OCc1cccc(c1)C,0.815,10992
"1,3-dimethoxybenzene",COc1cccc(c1)OC,0.816,8674
3-formylpyridine,O=Cc1cccnc1,0.817,9943
acetophenone,CC(=O)c1ccccc1,0.818,7132
benzaldehyde,c1ccc(cc1)C=O,0.82,235
4-methylphenol,Cc1ccc(O)cc1,0.82,13839082
"3,5-dimethylphenol",Cc1cc(O)cc(C)c1,0.82,13839110
benzyl chloride,c1ccc(cc1)CCl,0.821,13840690
3-phenyl-1-propanol,c1ccc(cc1)CCCO,0.821,13871718
3-methylphenol,Cc1cccc(c1)O,0.822,21105871
2-isopropyl-5-methylphenol,CC(C)c1ccc(C)cc1O,0.822,21105998
1-phenylethanol,CC(c1ccccc1)O,0.823,7131
2-phenylethylamine,c1ccc(cc1)CCN,0.824,13856352
"1,4-dichlorobenzene",Clc1ccc(Cl)cc1,0.825,13866817
dibenzo-18-crown-6,O1c3c(OCCOCCOc2ccccc2OCCOCC1)cccc3,0.825,24722
4-vinylpyridine,C=Cc1ccncc1,0.826,7221
benzylamine,c1ccc(cc1)CN,0.829,7223
indane,c1ccc2c(c1)CCC2,0.829,9903
"3,4-dimethylphenol",Cc1cc(O)ccc1C,0.83,13839105
"3,4,5-trimethylphenol",Oc1cc(c(c(c1)C)C)C,0.83,10246
1-methylsulfonylacetophenone,O=C(c1ccccc1)CS(=O)(=O)C,0.83,18336
4-tert-butylstyrene,C(/c1ccc(cc1)C(C)(C)C)=C,0.83,14866
4-tert-butoxybenzoic acid,O=C(O)c1ccc(OC(C)(C)C)cc1,0.83,466305
2-ethylphenol,CCc1ccccc1O,0.831,13865680
3-ethylphenol,Oc1cc(ccc1)CC,0.831,11604
3-vinyl pyridine,C=Cc1cccnc1,0.832,13634
4-cyanopyridine N-oxide,[O-][n+]1ccc(C#N)cc1,0.834,76394
D-mannitol,OC(C(O)CO)C(O)C(O)CO,0.836,440
2-acetylpyrazine,O=C(c1nccnc1)C,0.837,28682
2-methoxyphenol,COc1ccccc1O,0.837,447
4-chloroanisole,Clc1ccc(OC)cc1,0.838,11667
2-methylphenol,Cc1ccccc1O,0.84,13835772
"2,6-dimethoxyphenol",O(c1cccc(OC)c1O)C,0.84,6774
3-methylbenzaldehyde,O=Cc1cc(C)ccc1,0.84,21168826
2-chlorobenzoic acid,O=C(O)c1ccccc1Cl,0.84,8071
"2,5-dimethylphenol",Cc1cc(O)c(C)cc1,0.84,13839128
phenylpropionamide,O=C(N)C(c1ccccc1)C,0.84,194092
4-propoxyphenol,O(c1ccc(O)cc1)CCC,0.84,27296
4-butoxyphenol,O(c1ccc(O)cc1)CCCC,0.84,28973
4-methylacetophenone,Cc1ccc(cc1)C(=O)C,0.842,8186
"2,4-dimethylphenol",Cc1ccc(O)c(C)c1,0.843,13839123
chloroiodomethane,ClCI,0.845,11154
hexachloroethane,ClC(Cl)(Cl)C(Cl)(Cl)Cl,0.845,5979
2-vinylpyridine,n1ccccc1\C=C,0.847,7240
"1,3-dichlorobenzene",Clc1cccc(Cl)c1,0.847,13857694
styrene,C=Cc1ccccc1,0.849,7220
succinamide,O=C(N)CCC(=O)N,0.85,7745
"2,3-dimethylphenol",Cc1cccc(O)c1C,0.85,13839151
chloral formamide,ClC(Cl)(Cl)C(O)NC=O,0.85,64699
pentamethylbenzene,c1(c(cc(c(c1C)C)C)C)C,0.85,12259
3-ethoxyphenol,O(c1cccc(O)c1)CC,0.85,62517
2-phenoxyethanol,c1ccc(cc1)OCCO,0.85,13848467
methyl 2-hydroxybenzoate,O=C(OC)c1ccccc1O,0.85,13848808
"2,4,5-trimethylphenol",Oc1cc(c(cc1C)C)C,0.85,9911
3-phenoxy-1-propanol,O(c1ccccc1)CCCO,0.85,72556
"2,6-dimethylacetanilide",O=C(Nc1c(cccc1C)C)C,0.85,15753
"3,5-dimethylacetanilide",O=C(Nc1cc(cc(c1)C)C)C,0.85,67465
alpha-methylstyrene,CC(=C)c1ccccc1,0.851,7129
2-chlorophenol,Oc1ccccc1Cl,0.853,13837686
"2,6-dimethylphenol",Cc1cccc(C)c1O,0.86,13839174
"2,3,4-trimethylphenol",Oc1ccc(c(c1C)C)C,0.86,61538
"2,3,5-trimethylphenol",Oc1cc(cc(c1C)C)C,0.86,12244
"2,4,6-trimethylphenol",Cc1cc(c(c(c1)C)O)C,0.86,10248
"2,3,4,5-tetramethylphenol",Oc1cc(c(c(c1C)C)C)C,0.86,61411
"2,3,4,6-tetramethylphenol",Oc1c(c(c(cc1C)C)C)C,0.86,69177
4-methylbenzaldehyde,O=Cc1ccc(C)cc1,0.862,13865424
nicotine,n1cc(ccc1)C2N(C)CCC2,0.865,917
m-methylstyrene,C=C\c1cc(ccc1)C,0.866,7248
2-nitrotoluene,Cc1ccccc1[N+](=O)[O-],0.866,21106144
2-methylbenzaldehyde,O=Cc1ccccc1C,0.87,21106524
4-nitrotoluene,O=[N+]([O-])c1ccc(C)cc1,0.87,13863774
4-ethoxyphenol,CCOc1ccc(cc1)O,0.87,11651
"2,3,6-trimethylphenol",Cc1ccc(c(c1C)O)C,0.87,16119
2-methylacetanilide,O=C(Nc1ccccc1)CC,0.87,11610
3-methylacetanilide,Cc1cccc(NC(C)=O)c1,0.87,11332993
4-methylacetanilide,Cc1ccc(NC(C)=O)cc1,0.87,10243171
triethylthiourea,CCNC(=S)N(CC)CC,0.87,10801842
p-methylstyrene,C=C\c1ccc(cc1)C,0.871,11661
nitrobenzene,c1ccc(cc1)[N+](=O)[O-],0.871,7138
cyclohexylbenzene,c1cc(ccc1)C2CCCCC2,0.871,12674
"1,2-dichlorobenzene",c1ccc(c(c1)Cl)Cl,0.872,13837988
"1,2-dicyanobenzene",N#Cc1ccccc1C#N,0.874,6775
"1,4-dicyanobenzene",c1cc(ccc1C#N)C#N,0.874,11672
3-nitrotoluene,O=[N+]([O-])c1cccc(C)c1,0.874,21106146
carbon disulfide,C(=S)=S,0.876,6108
veratraldehyde,COc1cc(ccc1OC)C=O,0.878,21106008
3-methoxyphenol,Oc1cccc(OC)c1,0.879,8657
4-bromotoluene,Cc1ccc(Br)cc1,0.879,13875258
2-bromopyrimidine,c1cnc(nc1)Br,0.88,70715
5-bromopyrimidine,c1c(cncn1)Br,0.88,70714
4-ethoxybenzoic acid,O=C(O)c1ccc(OCC)cc1,0.88,11596
"2,3,5,6-tetramethylphenol",Oc1c(c(cc(c1C)C)C)C,0.88,10244
4-ethoxyphenylacetic acid,O=C(O)Cc1ccc(OCC)cc1,0.88,70988
3-(4-methoxyphenyl)propanoic acid,COc1ccc(cc1)CCC(=O)O,0.88,86435
4-butoxybenzoic acid,CCCCOc1ccc(cc1)C(=O)O,0.88,65785
4-(4-methoxyphenyl)butanoic acid,O=C(O)CCCc1ccc(OC)cc1,0.88,70652
bromobenzene,c1ccc(cc1)Br,0.882,7673
2-phenylbutyric acid,O=C(O)C(c1ccccc1)CC,0.884,6745
ibuprofen,O=C(O)C(c1ccc(cc1)CC(C)C)C,0.885,3544
"2,3-benzofuran",o2c1ccccc1cc2,0.888,8868
tetralin,c1ccc2c(c1)CCCC2,0.891,8097
"1,3-dicyanobenzene",N#Cc1cccc(C#N)c1,0.894,11773
3-bromotoluene,Cc1cc(Br)ccc1,0.896,13875392
butylparaben,O=C(OCCCC)c1ccc(O)cc1,0.897,6916
anise alcohol,COc1ccc(CO)cc1,0.899,21105859
4-bromopyridine,Brc1ccncc1,0.9,13630
4-nitrosophenol,O=Nc1ccc(O)cc1,0.9,7443
4-methoxyphenol,COc1ccc(cc1)O,0.9,8665
"2,6-dichlorophenol",Clc1cccc(Cl)c1O,0.9,6633
pentamethylphenol,Oc1c(c(c(c(c1C)C)C)C)C,0.9,16804
4-methoxyphenylacetic acid,O=C(O)Cc1ccc(OC)cc1,0.902,7406
propylparaben,O=C(OCCC)c1ccc(O)cc1,0.902,6907
2-methoxybenzoic acid,O=C(O)c1ccccc1OC,0.903,10892
4-methoxybenzoic acid,COc1ccc(cc1)C(O)=O,0.903,10181338
4-acetylpyridine N-oxide,[O-][n+]1ccc(C(=O)C)cc1,0.904,299166
2-chloro-5-chloromethylpyridine,c1cc(ncc1CCl)Cl,0.904,136966
4-dimethylaminopyridine N-oxide,[O-][n+]1ccc(N(C)C)cc1,0.904,120548
2-methyl-4-nitrosophenol,O=Nc1ccc(O)c(c1)C,0.905,73479
3-bromopyridine,Brc1cccnc1,0.906,11783
4-phenylbutyric acid,O=C(O)CCCc1ccccc1,0.906,4611
ethylparaben,O=C(OCC)c1ccc(O)cc1,0.908,13846749
3-chlorophenol,Oc1cc(Cl)ccc1,0.909,13875432
4-chlorobenzyl alcohol,Clc1ccc(cc1)CO,0.911,12823
methyl 4-hydroxybenzoate,COC(=O)c1ccc(cc1)O,0.912,7176
1-phenyl-1-propene,C(=C/c1ccccc1)\C,0.913,221082
N-methyl-2-pyridone,O=C1/C=C\C=C/N1C,0.914,12231
4-butylaniline,Nc1ccc(CCCC)cc1,0.914,21106519
4-chlorophenol,Oc1ccc(Cl)cc1,0.915,13875219
ephedrine,O[C@H](c1ccccc1)[C@@H](NC)C,0.916,8935
bromine,[Br],0.918,4514586
phenylacetic acid,O=C(O)Cc1ccccc1,0.919,10181341
4-chloro-3-methylphenol,Oc1ccc(Cl)c(C)c1,0.92,21106018
4-methoxyacetophenone,COc1ccc(cc1)C(C)=O,0.92,13835344
2-bromopyridine,Brc1ncccc1,0.921,7685
benzoic acid,O=C(O)c1ccccc1,0.921,238
4-propylaniline,Nc1ccc(CCC)cc1,0.922,21159695
4-isopropylaniline,CC(C)c1ccc(N)cc1,0.922,13853758
4-methylaniline,Cc1ccc(N)cc1,0.923,13835151
2-bromotoluene,Cc1ccccc1Br,0.923,13875320
3-chloroacetophenone,O=C(c1cc(Cl)ccc1)C,0.924,14227
isonicotinic acid,c1cnccc1C(=O)O,0.929,5709
3-cyanophenol,N#Cc1cc(O)ccc1,0.93,12821
nicotinic acid,O=C(O)c1cccnc1,0.932,913
2-methylbenzoic acid,O=C(O)c1ccccc1C,0.936,8070
3-methylbenzoic acid,O=C(O)c1cc(ccc1)C,0.936,7140
4-methylbenzoic acid,O=C(O)c1ccc(cc1)C,0.936,7190
N-phenylurethane,O=C(OCC)Nc1ccccc1,0.937,7310
methyleugenol,COc1cc(ccc1OC)CC=C,0.939,21106140
4-cyanophenol,N#Cc1ccc(O)cc1,0.94,12478
allylthiourea,S=C(N)NC\C=C,0.94,1266393
2-(dimethylamino)pyrimidine,n1cccnc1N(C)C,0.94,455090
5-(dimethylamino)pyrimidine,n1cc(N(C)C)cnc1,0.94,503239
3-ethylaniline,Nc1cc(ccc1)CC,0.94,10991
3-acetylbenzoic acid,O=C(O)c1cccc(C(=O)C)c1,0.94,191058
4-acetylbenzoic acid,O=C(O)c1ccc(C(=O)C)cc1,0.94,10986
1-adamantanol,C1C2CC3CC1CC(C2)(C3)O,0.94,57726
4-ethylaniline,CCc1ccc(N)cc1,0.942,21106525
3-methylaniline,Cc1cc(N)ccc1,0.946,13860692
eugenol,Oc1ccc(cc1OC)CC=C,0.946,13876103
N-methylaniline,CNc1ccccc1,0.948,7234
phthalide,O=C1OCc2ccccc12,0.95,6621
"1,2-dihydroxy-4-methylbenzene",Oc1ccc(cc1O)C,0.95,9564
4-methylthiophenol,Cc1ccc(S)cc1,0.95,21111822
"2,4-dimethylaniline",Cc1ccc(N)c(C)c1,0.95,13869462
2-methylbenzamide,O=C(c1ccccc1C)N,0.95,10254
N-methylbenzamide,O=C(NC)c1ccccc1,0.95,11460
phenylacetamide,O=C(N)Cc1ccccc1,0.95,7397
hexamethylbenzene,c1(c(c(c(c(c1C)C)C)C)C)C,0.95,6642
N-ethylbenzamide,O=C(NCC)c1ccccc1,0.95,11465
"N,N-dimethylbenzamide",O=C(N(C)C)c1ccccc1,0.95,11422
methylpyridine,O=C(OCC)C2(c1ccccc1)CCN(C)CC2,0.952,3918
"N,N-diethylaniline",N(c1ccccc1)(CC)CC,0.953,6794
2-chlorobenzaldehyde,O=Cc1ccccc1Cl,0.954,21106014
aniline,c1ccc(cc1)N,0.955,5889
4-chloroacetophenone,CC(=O)c1ccc(cc1)Cl,0.955,13835126
2-methoxybenzaldehyde,COc1ccccc1C=O,0.956,21111781
"N,N-dimethylaniline",N(c1ccccc1)(C)C,0.957,924
"2,3-dichlorophenol",Clc1c(O)cccc1Cl,0.96,10857
"2,4-dichlorophenol",Clc1cc(Cl)c(O)cc1,0.96,8140
"2,5-dichlorophenol",Clc1ccc(Cl)c(O)c1,0.96,65
"3,4-dimethylaniline",Cc1cc(N)ccc1C,0.96,13860491
2-hydroxybenzaldehyde,O=Cc1ccccc1O,0.962,13863618
2-ethylaniline,CCc1ccccc1N,0.962,13860641
"2,5-dimethylaniline",Cc1cc(N)c(C)cc1,0.962,13869434
2-methylaniline,Cc1ccccc1N,0.966,13854136
2-nitroanisole,[O-][N+](=O)c1ccccc1OC,0.968,6781
tribromomethane                       ,BrC(Br)Br,0.97,13838404
catechol,c1ccc(c(c1)O)O,0.97,13837760
"2,6-dimethylaniline",Nc1c(cccc1C)C,0.972,6630
2-phenylethylbromide,BrCCc1ccccc1,0.974,7383
4-bromopyridine N-oxide,[O-][n+]1ccc(Br)cc1,0.978,123207
2-aminopyridine,c1ccnc(c1)N,0.98,10008
4-aminopyridine,n1ccc(N)cc1,0.98,1664
resorcinol,c1cc(cc(c1)O)O,0.98,4878
1-chloro-4-nitrobenzene,O=[N+]([O-])c1ccc(Cl)cc1,0.98,21106020
2-hydroxyacetophenone,O=C(c1ccccc1)CO,0.98,61765
"1,2,4-trichlorobenzene                ",Clc1cc(Cl)c(Cl)cc1,0.98,13862559
"1,3,5-trichlorobenzene",Clc1cc(Cl)cc(Cl)c1,0.98,7662
4-nitroanisol,COc1ccc(cc1)[N+]([O-])=O,0.98,21106148
4-chloroacetanilide,Clc1ccc(NC(=O)C)cc1,0.98,10411
"2-(N,N-dimethylamino)pyridine",n1ccccc1N(C)C,0.982,20570
2-methoxyaniline,Nc1ccccc1OC,0.988,13860775
acetylsalicylic acid,O=C(Oc1ccccc1C(=O)O)C,0.988,2157
m-hydroxybenzaldehyde,O=Cc1cc(O)ccc1,0.99,21105795
benzamide,c1ccc(cc1)C(=O)N,0.99,2241
2-nitrobenzoic acid,c1ccc(c(c1)C(=O)O)[N+](=O)[O-],0.99,10616
3-methylbenzamide,O=C(c1cc(ccc1)C)N,0.99,62466
4-methylbenzamide,Cc1ccc(cc1)C(=O)N,0.99,62485
methyl 3-nitrobenzoate,O=[N+]([O-])c1cc(C(=O)OC)ccc1,0.994,62472
methyl 4-nitrobenzoate,O=[N+]([O-])c1ccc(C(=O)OC)cc1,0.994,11586
1-chloro-4-bromobenzene,Clc1ccc(Br)cc1,0.995,7518
2-hydroxybenzyl alcohol,OCc1ccccc1O,0.998,4962
thiophenol,c1ccc(cc1)S,1,7681
1-chloro-3-nitrobenzene,O=[N+]([O-])c1cc(Cl)ccc1,1,21106013
3-bromobenzoic acid,O=C(O)c1cc(Br)ccc1,1,10972
4-bromobenzoic acid,O=C(O)c1ccc(Br)cc1,1,10980
2-bromobenzoic acid,O=C(O)c1ccccc1Br,1,6674
4-hydroxypropiophenone,O=C(c1ccc(O)cc1)CC,1,6035
apocynin,Oc1ccc(cc1OC)C(C)=O,1,21106900
thiourea,C(=S)(N)N,1.001,2005981
"3-nitro-1,2,4-triazole",[O-][N+](=O)c1ncnn1,1.002,81815
methyl 4-bromobenzoate,COC(=O)c1ccc(cc1)Br,1.005,11584
4-hydroxyacetophenone,O=C(c1ccc(O)cc1)C,1.01,7189
4-formylbenzoic acid,O=C(O)c1ccc(C=O)cc1,1.01,11591
"2,3-dimethylaniline",Cc1cccc(N)c1C,1.01,13840647
"2,3,6-trichlorophenol",Clc1c(O)c(Cl)ccc1Cl,1.01,13029
"2,4,6-trichlorophenol",c1c(cc(c(c1Cl)O)Cl)Cl,1.01,21106172
3-nitroacetophenone,O=[N+]([O-])c1cc(ccc1)C(C)=O,1.01,21106145
methyl p-(dimethylamino)benzoate,O=C(OC)c1ccc(N(C)C)cc1,1.011,64155
benzyl bromide,c1ccc(cc1)CBr,1.014,13851576
2-nitrophenol,O=N(=O)c1ccccc1O,1.015,13837787
"methyl 3,4-dichlorobenzoate",Clc1ccc(C(=O)OC)cc1Cl,1.015,68676
hexachlorobutadiene,Cl/C(Cl)=C(\Cl)C(\Cl)=C(/Cl)Cl,1.019,6635
3-cyanonitrobenzene,N#Cc1cccc([N+]([O-])=O)c1,1.02,11582
1-chloro-2-nitrobenzene,O=[N+]([O-])c1ccccc1Cl,1.02,13853953
"3,4-dichlorophenol",Clc1ccc(O)cc1Cl,1.02,6988
"3,5-dichlorophenol",Clc1cc(O)cc(Cl)c1,1.02,11083
benzocaine,O=C(OCC)c1ccc(N)cc1,1.021,13854242
3-methoxyaniline,Nc1cccc(OC)c1,1.027,13869480
methyl p-aminobenzoate,O=C(OC)c1ccc(N)cc1,1.028,11585
methyl-4-aminobenzoate,O=C([O-])c1ccc(N)cc1C,1.028,11488212
"1,2,3-trichlorobenzene                ",Clc1cccc(Cl)c1Cl,1.03,13864445
5-methyl-5-ethylbarbituric acid,O=C1NC(=O)NC(=O)C1(CC)C,1.03,86394
3-(4-hydroxyphenyl)propanoic acid,O=C(O)CCc1ccc(O)cc1,1.03,9965
"5,5-diethylbarbituric acid",CCC1(C(=O)NC(=O)NC1=O)CC,1.03,2206
5-ethyl-5-propylbarbituric acid,O=C1NC(=O)NC(=O)C1(CCC)CC,1.03,42330
5-ethyl-5-(2-pentyl)barbital,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC,1.03,4575
5-ethyl-5(3-methylbutyl)barbital,O=C1NC(=O)NC(=O)C1(CCC(C)C)CC,1.03,2079
phenacetin,O=C(Nc1ccc(OCC)cc1)C,1.031,4590
1-fluoro-4-iodobenzene,Fc1ccc(I)cc1,1.032,21108548
2-chloroaniline,Nc1ccccc1Cl,1.033,13854248
2-bromophenol,Oc1ccccc1Br,1.037,6974
xylitol,O[C@H](CO)[C@H](O)[C@@H](O)CO,1.04,6646
3-hydroxy-4-methoxybenzaldehyde,O=Cc1ccc(OC)c(O)c1,1.04,11629
4-chlorobenzaldehyde,O=Cc1ccc(Cl)cc1,1.045,21106019
benzo-18-crown-6,O1CCOc2ccccc2OCCOCCOCCOCC1,1.045,509179
N-(4-methoxybenzylidene)aniline,COC2=CC=C(C=NC1=CC=CC=C1)C=C2,1.048,89076
3-nitrophenol,O=[N+]([O-])c1cccc(O)c1,1.05,10664
4-methoxyaniline,COc1ccc(cc1)N,1.05,13869414
"1-phenyl-3,3-dimethylurea",O=C(Nc1ccccc1)N(C)C,1.05,7279
"2,6-di-tert-butyl-4-nitrophenol",[O-][N+](=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,1.05,62964
dimethyl trisulfide,S(SSC)C,1.053,18219
3-chloroaniline,Nc1cc(Cl)ccc1,1.053,13869451
acetanilide,O=C(Nc1ccccc1)C,1.055,880
benzo-15-crown-5,O1c2c(OCCOCCOCCOCC1)cccc2,1.055,75956
phenacyl bromide,O=C(c1ccccc1)CBr,1.059,6023
2-thiomethoxypyrimidine,S(c1ncccn1)C,1.06,456015
4-chloroaniline,Nc1ccc(Cl)cc1,1.06,13869339
3-bromophenol,Oc1cc(Br)ccc1,1.06,13875441
5-fluoroisatin,Fc1cc2c(cc1)NC(=O)C2=O,1.061,206493
4-chlorophenylacetic acid,Clc1ccc(cc1)CC(=O)O,1.062,15093
phenobarbital,O=C1NC(=O)NC(=O)C1(c2ccccc2)CC,1.062,4599
amitrole,n1cnnc1N,1.063,1577
phenyl methyl sulfide,S(c1ccccc1)C,1.063,7239
3-chlorobenzoic acid,O=C(O)c1cc(Cl)ccc1,1.064,434
4-chlorobenzoic acid,O=C(O)c1ccc(Cl)cc1,1.064,6079
4-nitrobenzyl chloride,ClCc1ccc([N+]([O-])=O)cc1,1.066,7202
hydroquinone,Oc1ccc(O)cc1,1.067,764
benzalaniline,c1ccc(cc1)/C=N/c2ccccc2,1.067,10400
4-nitropyridine-N-oxide,c1c[n+](ccc1[N+](=O)[O-])[O-],1.068,13662
4-nitrophenol,c1cc(ccc1[N+](=O)[O-])O,1.07,955
"2,3,5-trichlorophenol",Clc1c(O)cc(Cl)cc1Cl,1.07,13030
"2,4,5-trichlorophenol",Clc1cc(O)c(Cl)cc1Cl,1.07,7001
1-bromoadamantane,C1C2CC3CC1CC(C2)(C3)Br,1.07,71437
prometon,O(c1nc(nc(n1)NC(C)C)NC(C)C)C,1.07,4759
terbumeton,O(c1nc(nc(n1)NC(C)(C)C)NCC)C,1.07,33617
3-phenyl-1-propylbromide,BrCCCc1ccccc1,1.078,13872122
4-bromophenol,Oc1ccc(Br)cc1,1.08,13842573
methyl phenyl sulfone,O=S(=O)(c1ccccc1)C,1.08,17347
4-nitroacetophenone,CC(=O)c1ccc(cc1)[N+](=O)[O-],1.08,21106581
N-trifluoroacetylindole,FC(F)(F)C(=O)n2ccc1ccccc12,1.08,10586285
4-dimethylaminobenzoic acid,O=C(O)c1ccc(N(C)C)cc1,1.08,11595
artemisinin,O=C3O[C@@H]4O[C@@]1(OO[C@@]42[C@@H](CC1)[C@H](C)CC[C@H]2[C@H]3C)C,1.081,62060
barbituric acid,O=C1NC(=O)NC(=O)C1,1.09,5976
4-bromobenzaldehyde,O=Cc1ccc(Br)cc1,1.09,63906
"toluene-2,4-diisocyanate",Cc1ccc(cc1\N=C=O)\N=C=O,1.09,13835351
"toluene-2,6-diisocyanate",O=C=N\c1cccc(\N=C=O)c1C,1.09,6773
secbumeton,O(c1nc(nc(n1)NC(C)CC)NCC)C,1.09,30881
"2,6-dichlorobenzonitrile",N#Cc1c(Cl)cccc1Cl,1.095,2923
cinnamyl alcohol,c1ccc(cc1)/C=C/CO,1.096,21105870
n-methylbenzenesulfonamide,O=S(=O)(c1ccccc1C)N,1.1,6658
dimethylbenzolsulfonamide,Cc1cccc(c1C)S(N)(=O)=O,1.1,11422351
terephthalic acid,c1cc(ccc1C(=O)O)C(=O)O,1.1,7208
N-methylbenzenesulfonamide,O=S(=O)(NC)c1ccccc1,1.1,71193
3-methylbenzenesulfonamide,O=S(=O)(c1cccc(c1)C)N,1.1,67270
4-methylbenzenesulfonamide,O=S(=O)(c1ccc(cc1)C)N,1.1,6033
"N,N-dimethylbenzenesulfonamide",O=S(=O)(N(C)C)c1ccccc1,1.1,76154
lidocaine,O=C(Nc1c(cccc1C)C)CN(CC)CC,1.1,3548
methyl 3-nitro-4-chlorobenzoate,O=[N+]([O-])c1cc(ccc1Cl)C(=O)OC,1.102,642951
methyl phenyl sulfoxide,O=S(c1ccccc1)C,1.104,13860
captopril,O=C(O)[C@H]1N(C(=O)[C@H](C)CS)CCC1,1.105,40130
vanillin,Oc1ccc(cc1OC)C=O,1.107,13860434
2-bromobenzaldehyde,O=Cc1ccccc1Br,1.108,21111817
2-aminophenol,c1ccc(c(c1)N)O,1.11,5596
phenylurea,O=C(Nc1ccccc1)N,1.11,5915
"2,3,5,6-tetrachlorophenol",Clc1c(O)c(Cl)c(Cl)cc1Cl,1.11,13047
chlorotoluron,Clc1cc(NC(=O)N(C)C)ccc1C,1.11,25472
3-chlorobenzamide,O=C(c1cc(Cl)ccc1)N,1.12,62467
atraton,O(c1nc(nc(n1)NC(C)C)NCC)C,1.12,14620
biphenyl,c1cc(ccc1)c2ccccc2,1.127,6828
o-vanillin,Oc1c(cccc1OC)C=O,1.129,21105848
3-aminophenol,c1cc(cc(c1)O)N,1.13,11080
"1,4-dinitrobenzene",O=[N+]([O-])c1ccc([N+]([O-])=O)cc1,1.13,7211
benzenesulfonamide,O=S(=O)(N)c1ccccc1,1.13,7092
4-nitroacetanilide,O=C(Nc1cccc(c1)[N+]([O-])=O)C,1.13,28947
"3,4,5-trichlorophenol",Clc1cc(O)cc(Cl)c1Cl,1.13,11366
"2,3-dihydroxybenzoic acid",c1cc(c(c(c1)O)O)C(=O)O,1.14,18
"2,4-dihydroxybenzoic acid",c1cc(c(cc1O)O)C(=O)O,1.14,1446
"3,4-dihydroxybenzoic acid",O=C(O)c1cc(O)c(O)cc1,1.14,71
"3,5-dihydroxybenzoic acid",O=C(O)c1cc(O)cc(O)c1,1.14,7146
"2,4-dichloroaniline",Clc1cc(Cl)c(N)cc1,1.14,13860817
3-bromoacetanilide,Brc1cc(NC(=O)C)ccc1,1.14,11625
simeton,O(c1nc(nc(n1)NCC)NCC)C,1.14,12133
4-amino-N-methylbenzamide,O=C(c1ccc(N)cc1)NC,1.142,205483
mandelic acid,O=C(O)C(O)c1ccccc1,1.145,1253
procaine,O=C(OCCN(CC)CC)c1ccc(N)cc1,1.149,4745
4-aminophenol,c1cc(ccc1N)O,1.15,392
"3,5-dichloroaniline",Clc1cc(N)cc(Cl)c1,1.15,11778
"1,3-dinitrobenzene",c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.15,7172
"1,4-dibromobenzene",Brc1ccc(Br)cc1,1.15,13868640
2-chloro-4-bromophenol,Clc1cc(Br)ccc1O,1.15,18707
4-hydroxybenzaldehyde,O=Cc1ccc(O)cc1,1.153,123
methyl 4-acetamidobenzoate,O=C(Nc1ccc(cc1)C(=O)OC)C,1.155,502245
"3,4-dichloroaniline",Nc1cc(Cl)c(Cl)cc1,1.16,13860720
"1,2,3,5-tetrachlorobenzene",Clc1cc(Cl)c(Cl)c(Cl)c1,1.16,21106571
"1,2,4,5-tetrachlorobenzene",c1c(c(cc(c1Cl)Cl)Cl)Cl,1.16,21106163
5-allyl-5-ethylbarbital,O=C1NC(=O)NC(=O)C1(CC)C\C=C,1.16,44152
"1,2-dinitrobenzene",O=[N+]([O-])c1ccccc1[N+]([O-])=O,1.17,10257
"1,3-dibromobenzene",Brc1cccc(Br)c1,1.17,13875356
"2,3,4,5-tetrachlorophenol",Clc1c(O)cc(Cl)c(Cl)c1Cl,1.17,19766
4-hydroxyphenylacetic acid,O=C(O)Cc1ccc(O)cc1,1.172,124
N-(4-Dimethylaminobenzylidene)aniline,CN(C)c1ccc(cc1)C=Nc2ccccc2,1.173,204209
3-hydroxybenzoic acid,O=C(O)c1cc(O)ccc1,1.18,7142
2-nitroaniline,O=[N+]([O-])c1ccccc1N,1.18,13853943
4-hydroxybenzamide,O=C(c1ccc(O)cc1)N,1.18,58563
1-bromo-2-nitrobenzene,O=[N+]([O-])c1ccccc1Br,1.18,10864
"1,2,3,4-tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,1.18,21106540
4-hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,1.183,132
salicylic acid,O=C(O)c1ccccc1O,1.183,331
phthalimide,O=C2c1ccccc1C(=O)N2,1.183,6550
4-hydroxybenzeneacetamide,O=C(N)Cc1ccc(O)cc1,1.186,78467
diphenyl carbonate,c1ccc(cc1)OC(=O)Oc2ccccc2,1.186,7315
iodobenzene,c1ccc(cc1)I,1.188,11087
tetrabromoethane,BrC(Br)C(Br)Br,1.19,6339
"1,2-dibromobenzene",Brc1ccccc1Br,1.19,13875212
4-aminoacetophenone,O=C(c1ccc(N)cc1)C,1.19,21108576
4-iodoethylbenzene,ICCc1ccccc1,1.19,26516
propazine,Clc1nc(nc(n1)NC(C)C)NC(C)C,1.19,4768
terbuthylazine,Clc1nc(nc(n1)NC(C)(C)C)NCC,1.19,20848
salicylamide,O=C(c1ccccc1O)N,1.194,4963
piperonal,O=Cc1ccc2OCOc2c1,1.199,13859497
4-methylimidazole,n1cc(nc1)C,1.2,12640
diiodomethane ,ICI,1.2,6106
indol,c1ccc2c(c1)cc[nH]2,1.2,776
3-nitroaniline,O=[N+]([O-])c1cccc(N)c1,1.2,7145
3-methylindole,c1cccc2c1c(cn2)C,1.2,6480
"2,4-dinitrophenol",c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O,1.2,1448
"1-bromo-2,3-dichlorobenzene",Clc1cccc(Br)c1Cl,1.2,38364
"2-methyl-4,6-dinitrophenol",[O-][N+](=O)c1cc([N+]([O-])=O)cc(c1O)C,1.2,10343
sparteine,C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,1.2,559096
atropine,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,1.2,3534
isoquinoline,c1ccc2cnccc2c1,1.211,8098
N-vanillylideneaniline,Oc1ccc(cc1OC)C=Nc2ccccc2,1.211,21361761
amyl cinnamal,O=C\C(=C/c1ccccc1)CCCCC,1.212,1361549
"2,4,6-trichloroaniline",Clc1cc(Cl)cc(Cl)c1N,1.216,11961
diphenyl ether,O(c1ccccc1)c2ccccc2,1.216,7302
pentachlorophenol,Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,1.217,967
2-methoxycinnamaldehyde,O=C\C=C\c1ccccc1OC,1.219,556589
4-nitroaniline,c1cc(ccc1N)N(=O)=O,1.22,13846959
"2,6-dinitrophenol",O=[N+]([O-])c1cccc([N+]([O-])=O)c1O,1.22,10837
diphenylmethane,c1c(cccc1)Cc2ccccc2,1.22,7299
atrazine,Clc1nc(nc(n1)NC(C)C)NCC,1.22,2169
4-nitrobenzaldehyde,c1cc(C=O)ccc1[N+](=O)[O-],1.228,526
3-aminoacetophenone,O=C(C)c1cc(N)ccc1,1.23,21106518
"1-bromo-2,6-dichlorobenzene",Clc1cccc(Cl)c1Br,1.23,27488
2-amino-4-nitrosophenol,Nc1cc(N=O)ccc1O,1.24,10437210
"2,3,4-trichloroaniline",Clc1ccc(N)c(Cl)c1Cl,1.24,11954
"2,4,5-trichloroaniline",Nc1cc(Cl)c(Cl)cc1Cl,1.24,21111772
metoxuron,Clc1cc(ccc1OC)NC(=O)N(C)C,1.24,27749
4-dimethylaminobenzaldehyde,CN(C1=CC=C(C=O)C=C1)C,1.243,7199
1-methylisatin,O=C2c1ccccc1N(C2=O)C,1.25,15517
phenylthiourea,c1ccc(cc1)NC(=S)N,1.25,589165
4-phenylpyrimidine,n1ccc(nc1)c2ccccc2,1.25,17868
simazine,Clc1nc(nc(n1)NCC)NCC,1.25,5027
3-nitrobenzoic acid,O=[N+]([O-])c1cc(C(=O)O)ccc1,1.254,8183
4-nitrobenzoic acid,O=[N+]([O-])c1ccc(C(=O)O)cc1,1.254,5882
"methyl 3,5-dinitrobenzoate",COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.255,192748
"2,5-dinitrophenol",O=[N+]([O-])c1ccc(cc1O)[N+]([O-])=O,1.26,9120
methyl diphenylphosphine oxide,O=P(c1ccccc1)(c2ccccc2)C,1.262,67594
benzyl benzoate,O=C(OCc1ccccc1)c2ccccc2,1.264,13856959
4-chlorobiphenyl,Clc2ccc(c1ccccc1)cc2,1.267,15489
quinoline,n1cccc2ccccc12,1.268,6780
procaineamide,O=C(c1ccc(N)cc1)NCCN(CC)CC,1.268,4744
methyl 4-iodobenzoate,O=C(OC)c1ccc(I)cc1,1.27,62484
hypoxanthine,c1[nH]c2c(n1)[nH]cnc2=O,1.28,768
"1-isopentyl-3-nitro-1,2,4-triazole",CC(C)CCn1cnc(n1)[N+]([O-])=O,1.284,10437836
benzophenone,O=C(c1ccccc1)c2ccccc2,1.285,2991
coumarin,c1ccc2c(c1)ccc(=O)o2,1.288,13848793
"methyl-3,4,5-trihydroxybenzoate",O=C(OC)c1cc(O)c(O)c(O)c1,1.29,7150
gallic acid,O=C(O)c1cc(O)c(O)c(O)c1,1.29,361
isophthalic acid,O=C(O)c1cccc(C(=O)O)c1,1.296,8182
phthalic acid,c1ccc(c(c1)C(=O)O)C(=O)O,1.299,992
quinoxaline,c1cccc2nccnc12,1.3,21106470
antipyrine,O=C2\C=C(/N(N2c1ccccc1)C)C,1.3,2121
cinnamic acid,O=C(O)C=Cc1ccccc1,1.303,392447
cytosine,c1cnc(=O)[nH]c1N,1.304,577
2-methylnapthalene,c12ccccc1ccc(c2)C,1.304,6788
"1-ethyl-3-nitro-1,2,4-triazole",O=[N+]([O-])c1ncn(CC)n1,1.305,10437239
4-aminobenzoic acid,O=C(O)c1ccc(N)cc1,1.308,953
1-chloro-4-iodobenzene,Ic1ccc(Cl)cc1,1.31,13868660
2-iodobenzoic acid,O=C(O)c1ccccc1I,1.31,6675
4-iodobenzoic acid,O=C(O)c1ccc(I)cc1,1.31,11588
benzyl cinnamate,O=C(OCc1ccccc1)\C=C\c2ccccc2,1.311,4437893
acetaminophen,O=C(Nc1ccc(O)cc1)C,1.317,1906
purine,c1c2c(nc[nH]2)ncn1,1.32,1015
"3,4-dinitrophenol",O=[N+]([O-])c1c(ccc(O)c1)[N+]([O-])=O,1.32,10870
"3,5-dinitrophenol",O=[N+]([O-])c1cc(cc(O)c1)[N+]([O-])=O,1.32,10975
naphthalene,c1ccc2ccccc2c1,1.326,906
"1-methyl-3-nitro-1,2,4-triazole",[O-][N+](=O)c1ncn(n1)C,1.328,105291
5-nitrosalicylic acid,O=C(O)c1cc(ccc1O)[N+]([O-])=O,1.33,7042
pentachlorobenzene,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,1.33,21106570
2-phenyltoluene,c2c(c1ccccc1C)cccc2,1.33,12044
azobenzene,N(=N/c1ccccc1)\c2ccccc2,1.33,2185
2-ethylnaphthalene,CCc1ccc2ccccc2c1,1.331,13063
1-methylnaphthalene                   ,c1cccc2cccc(c12)C,1.337,6736
"2,6-diaminopyridine",c1cc(nc(c1)N)N,1.34,8528
4-aminobenzamide,O=C(c1ccc(N)cc1)N,1.34,68568
azulene,c1cccc2cccc2c1,1.34,8876
cholesterol,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,1.34,5775
"2,6-dimethylnaphthalene",Cc1ccc2cc(ccc2c1)C,1.347,10909
"2,7-dimethylnaphthalene",c12cc(ccc1ccc(c2)C)C,1.347,10918
quinazoline,c1ccc2c(c1)cncn2,1.35,8855
isoquinoline N-oxide,[O-][n+]2cc1ccccc1cc2,1.35,256210
simvastatin,O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC,1.35,49179
cocaine,O=C(O[C@H]1CC2N(C)C([C@H]1C(=O)OC)CC2)c3ccccc3,1.355,5557
"2-(2,4,6-trichlorophenoxy)ethyl bromide",c1c(cc(c(c1Cl)OCCBr)Cl)Cl,1.356,24326358
Ugi Product 216-4A,Cc1ccc(o1)CC(C(c2ccc(c(c2)OC)OC)C(=O)NC(C)(C)C)C(=O)CNC(=O)OC(C)(C)C,1.356,21486195
2-iodophenol,Ic1ccccc1O,1.36,10328
4-phenyltoluene,Cc1ccc(cc1)c2ccccc2,1.36,12047
"1,7-dimethylnaphthalene",c12c(cccc1ccc(c2)C)C,1.362,10849
monuron,Clc1ccc(NC(=O)N(C)C)cc1,1.363,8470
"1,6-dimethylnaphthalene",c12cccc(c1ccc(c2)C)C,1.369,10851
3-iodophenol,Ic1cccc(O)c1,1.37,11769
1-ethylnaphthalene,CCc1cccc2c1cccc2,1.37,13677
4-phenylphenol,c1ccc(cc1)c2ccc(cc2)O,1.37,13846658
3-phenyltoluene,c2c(c1cccc(c1)C)cccc2,1.37,12045
2-chloro-5-nitrobenzaldehyde,O=Cc1cc(ccc1Cl)[N+]([O-])=O,1.378,65763
4-iodophenol,c1cc(ccc1O)I,1.38,10432
p-aminobenzenesulfonamide,O=S(=O)(c1ccc(N)cc1)N,1.382,5142
"2,2'-bipyridine",c1ccnc(c1)c2ccccn2,1.384,13867714
"4,4'-bipyridine",c1cnccc1c2ccncc2,1.384,21105699
"1,3-dimethylnaphthalene",c12ccccc1c(cc(c2)C)C,1.384,10850
xanthine,c1[nH]c2c(n1)nc(nc2O)O,1.39,1151
2-methoxynaphthalene,O(c2ccc1c(cccc1)c2)C,1.39,6852
iodine,[I],1.398,4514549
lovastatin,O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)[C@@H](C)CC,1.399,48085
quinoline N-oxide,[O-][n+]2c1ccccc1ccc2,1.4,14627
4-iodobenzaldehyde,O=Cc1ccc(I)cc1,1.4,87265
4-iodoacetophenone,O=C(c1ccc(I)cc1)C,1.4,65701
dipropetryn,S(c1nc(nc(n1)NC(C)C)NC(C)C)CC,1.4,18941
"1,5-dimethylnaphthalene",c1ccc(c2cccc(c12)C)C,1.402,10831
"1,8-dimethylnaphthalene",c1(cccc2cccc(c12)C)C,1.402,10813
"2,3-dimethylnapthalene",c12ccccc1cc(c(c2)C)C,1.402,10908
dibenzofurane,o2c1ccccc1c3c2cccc3,1.407,551
2-chloro-5-nitrobenzoic acid,O=C(O)c1cc(ccc1Cl)[N+]([O-])=O,1.407,16359
4-chloro-3-nitrobenzoic acid,O=[N+]([O-])c1cc(ccc1Cl)C(=O)O,1.407,7044
cyanazine,Clc1nc(nc(n1)NC(C#N)(C)C)NCC,1.41,28552
dimethametryn,S(c1nc(nc(n1)NC(C)C(C)C)NCC)C,1.41,29282
"1,4-dimethylnaphthalene",c1cccc2c(ccc(c12)C)C,1.411,10829
benzyl salicylate,O=C(OCc1ccccc1)c2ccccc2O,1.413,8060
"1,3,7-trimethylnaphthalene",c12ccc(cc1c(cc(c2)C)C)C,1.414,15619
1-chloronaphthalene,c1ccc2c(c1)cccc2Cl,1.417,6737
glucose,C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O,1.42,96749
diphenyl sulfone,O=S(=O)(c1ccccc1)c2ccccc2,1.424,29117
picric acid,O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O,1.43,6688
prometryn,S(c1nc(nc(n1)NC(C)C)NC(C)C)C,1.43,4760
terbutryn,S(c1nc(nc(n1)NC(C)(C)C)NCC)C,1.43,12874
"1,2-dimethylnaphthalene",c2c1ccccc1c(c(c2)C)C,1.431,10841
"N-[(4-bromo-3,5-difluoro)phenyl]maleimide",Fc1cc(cc(F)c1Br)N2C(=O)C=CC2=O,1.431,26325182
4-acetamidobenzoic acid,O=C(Nc1ccc(cc1)C(=O)O)C,1.433,18177
1-nitroso-2-naphthol,O=Nc1c2c(ccc1O)cccc2,1.434,8262
2-nitroso-1-naphthol,O=Nc2ccc1ccccc1c2O,1.434,8273
chloralose,ClC(Cl)(Cl)[C@@H]1O[C@@H]2[C@@H](O)[C@H](OC2O1)[C@H](O)CO,1.436,17339596
flurbiprofen,Fc2cc(ccc2c1ccccc1)C(C(=O)O)C,1.44,3277
"1,4,6-trimethylnaphthalene",c12c(ccc(c1ccc(c2)C)C)C,1.441,15621
"2,4,5-trimethylnaphthalene",c12cccc(c1c(cc(c2)C)C)C,1.441,26260
sulpiride,O=S(=O)(N)c1cc(c(OC)cc1)C(=O)NCC2N(CC)CCC2,1.441,5162
"2,3,6-trimethylnaphthalene",c12cc(ccc1cc(c(c2)C)C)C,1.442,12682
benzimidazole,c1ccc2c(c1)[nH]cn2,1.448,5593
benzil,c1ccc(cc1)C(=O)C(=O)c2ccccc2,1.448,8329
2-chloronaphthalene,Clc2ccc1c(cccc1)c2,1.45,6789
"1,3,5-tribromobenzene",Brc1cc(Br)cc(Br)c1,1.45,11776
PCB-2,Clc2cc(c1ccccc1)ccc2,1.45,15488
alpha-HCH,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1.45,707
testosterone acetate,CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1.45,83191
testosterone propionate,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)CC)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.45,5774
testosterone butanoate,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)CCC)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.45,92494
testosterone pentanoate,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)CCCC)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.45,92468
2-methylbenzimidazole,n2c1ccccc1nc2C,1.458,11489
1-naphthoic acid,c1ccc2c(c1)cccc2C(=O)O,1.46,6586
"1,4,5-trimethylnaphthalene",c1(ccc(c2cccc(c12)C)C)C,1.47,15620
"2,3,5-trimethylnaphthalene",c12c(cccc1cc(c(c2)C)C)C,1.47,15861
ametryn,S(c1nc(nc(n1)NC(C)C)NCC)C,1.47,12705
methoprotryne,S(c1nc(nc(n1)NC(C)C)NCCCOC)C,1.47,12730
1-H-tetrazole-1-acetic acid,O=C(O)Cn1nnnc1,1.473,472932
benzotriazole,n1c2ccccc2nn1,1.473,6950
"2,5-dihydroxybenzoic acid",O=C(O)c1cc(O)ccc1O,1.477,3350
PCB-1,Clc2ccccc2c1ccccc1,1.49,218253
niflumic acid,FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O,1.49,4333
4-phenylpyridine N-oxide,[O-][n+]2ccc(c1ccccc1)cc2,1.494,63968
5-bromosalicylic acid,Brc1cc(C(=O)O)c(O)cc1,1.497,6706
"1,2,4-trimethylnaphthalene",c2(c1ccccc1c(c(c2)C)C)C,1.497,68437
1-bromo-4-iodobenzene,Ic1ccc(Br)cc1,1.5,11038
theophylline,Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,1.5,2068
theobromine,Cn1cnc2c1c(=O)[nH]c(=O)n2C,1.5,5236
2-acetylnaphthalene,O=C(c2ccc1c(cccc1)c2)C,1.5,6855
diphenyl sulfoxide,O=S(c1ccccc1)c2ccccc2,1.5,13090
simetryn,S(c1nc(nc(n1)NCC)NCC)C,1.5,13303
desmetryn,S(c1nc(nc(n1)NC(C)C)NC)C,1.5,13302
testosterone formate,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC=O)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.5,133166
hexachlorobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,1.505,8067
xanthene,O2c1ccccc1Cc3c2cccc3,1.508,6840
diphenylacetic acid,O=C(O)C(c1ccccc1)c2ccccc2,1.51,8030
diuron,Clc1ccc(NC(=O)N(C)C)cc1Cl,1.512,3008
1-naphthol,Oc2cccc1ccccc12,1.52,6739
"1,4,6,7-tetramethylnaphthalene",c12c(ccc(c1cc(c(c2)C)C)C)C,1.536,2283071
acenaphthylene,c1cc2cccc3c2c(c1)C=C3,1.54,8807
testosterone,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.54,5791
3-nitrophthalimide,[O-][N+](=O)c1cccc2c1C(=O)NC2=O,1.542,11286
Ugi product 206B(UC),O=C(CNC(=O)OC(C)(C)C)N(Cc1ccco1)C(c2ccccc2)C(=O)NC(C)(C)C,1.545,21106059
2-phenylphenol,Oc2ccccc2c1ccccc1,1.55,13839012
"2,6-dibromo-4-nitrophenol",Brc1cc(cc(Br)c1O)[N+]([O-])=O,1.56,7151
3-phenylphenol,Oc2cc(c1ccccc1)ccc2,1.56,10903
4-aminobiphenyl,c2c(c1ccc(N)cc1)cccc2,1.565,6835
griseofulvin,O=C1c3c(O[C@]12[C@@H](CC(=O)CC2OC)C)c(Cl)c(OC)cc3OC,1.568,5145918
"1,2-dichloronaphthalene",Clc1c2c(ccc1Cl)cccc2,1.57,15475
"1,3-dichloronaphthalene",Clc2c1c(cccc1)cc(Cl)c2,1.57,15755
"1,4-dichloronaphthalene",Clc2c1ccccc1c(Cl)cc2,1.57,14995
"1,5-dichloronaphthalene",Clc1cccc2c1cccc2Cl,1.57,14994
"1,6-dichloronaphthalene",Clc1cccc2c1ccc(Cl)c2,1.57,67470
"1,7-dichloronaphthalene",Clc1c2c(ccc1)ccc(Cl)c2,1.57,15476
"1,8-dichloronaphthalene",Clc1cccc2cccc(Cl)c12,1.57,15477
"2,3-dichloronaphthalene",Clc2cc1c(cccc1)cc2Cl,1.57,15478
"2,6-dichloronaphthalene",Clc1ccc2c(c1)ccc(Cl)c2,1.57,15524
"2,7-dichloronaphthalene",Clc1cc2c(cc1)ccc(Cl)c2,1.57,15756
phenyl salicylate,O=C(Oc1ccccc1)c2ccccc2O,1.579,8058
"3,3'-dichlorobiphenyl",Clc2cc(c1cc(Cl)ccc1)ccc2,1.58,15473
"3,4-dichlorobiphenyl",Clc2ccc(c1ccccc1)cc2Cl,1.58,17099
"3,4'-dichlorobiphenyl",Clc2cc(c1ccc(Cl)cc1)ccc2,1.58,17098
"3,5-dichlorobiphenyl",Clc2cc(c1ccccc1)cc(Cl)c2,1.58,33933
PCB-15,Clc2ccc(c1ccc(Cl)cc1)cc2,1.58,15474
diphenylamine,c1ccc(cc1)Nc2ccccc2,1.583,11003
benzoin,c1ccc(cc1)C(C(=O)c2ccccc2)O,1.586,8093
triadimefon,Clc2ccc(OC(C(=O)C(C)(C)C)n1ncnc1)cc2,1.586,36029
betulinic acid,O=C(O)[C@@]54[C@@H]([C@@H]3[C@@]([C@]1([C@@H]([C@]2(C)[C@@H](CC1)C(C)(C)[C@@H](O)CC2)CC3)C)(C)CC4)[C@H](C(=C)\C)CC5,1.589,58496
1-bromonaphthalene,Brc2cccc1ccccc12,1.59,6735
"1,2,5,6-tetramethylnaphthalene",c2c1c(c(ccc1c(c(c2)C)C)C)C,1.592,4932499
2-naphthol,c1ccc2cc(ccc2c1)O,1.598,8341
fluorene,c1ccc-2c(c1)Cc3c2cccc3,1.604,6592
bisphenol a,CC(C)(c1ccc(cc1)O)c2ccc(cc2)O,1.607,6371
aziprotryn,[N-]=[N+]=N/c1nc(nc(SC)n1)NC(C)C,1.61,2297441
"3,5-dinitrobenzoic acid",O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)O,1.616,7155
ketoprofen,CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O,1.616,3693
"2-methyl-3,5-dinitrobenzoic acid",O=[N+]([O-])c1cc(cc(C(=O)O)c1C)[N+]([O-])=O,1.618,89258
"2,3-dichlorobiphenyl",Clc2c(c1ccccc1)cccc2Cl,1.62,26010
"2,3'-dichlorobiphenyl",Clc2ccccc2c1cc(Cl)ccc1,1.62,30600
"2,4-dichlorobiphenyl",Clc2cc(Cl)ccc2c1ccccc1,1.62,33455
"2,4'-dichlorobiphenyl",Clc2ccccc2c1ccc(Cl)cc1,1.62,33934
PCB-9,Clc2ccc(Cl)cc2c1ccccc1,1.62,33932
2-hydroxybenzotriazole,On1nc2ccccc2n1,1.626,10628694
4-chloro-1-naphthol,Clc2ccc(O)c1ccccc12,1.63,11294
nalidixic acid,O=C\2c1c(nc(cc1)C)N(/C=C/2C(=O)O)CC,1.63,4268
"4,7-dichloroquinoline",Clc1cc2nccc(Cl)c2cc1,1.638,6604
"2,2'-dichlorobiphenyl",Clc2ccccc2c1c(Cl)cccc1,1.64,23886
"2,6-dichlorobiphenyl",Clc2cccc(Cl)c2c1ccccc1,1.64,33421
"2,5-diphenyloxazole",n1cc(oc1c2ccccc2)c3ccccc3,1.64,6838
17-hydroxyprogesterone,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](O)(C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.64,6002
xanthone,O=C1c3c(Oc2c1cccc2)cccc3,1.641,6753
naproxen,O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C,1.647,1262
2-chloro-4-phenylphenol,Clc2cc(c1ccccc1)ccc2O,1.65,6807
lacidipine,O=C(OCC)\C1=C(\N/C(=C(/C(=O)OCC)C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C)C,1.65,4470736
3-bromoquinoline,Brc1cc2ccccc2nc1,1.66,20124
rofecoxib,O=C2OCC(=C2\c1ccccc1)\c3ccc(cc3)S(=O)(=O)C,1.66,4911
3-nitrophthalic acid,O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)O,1.663,62265
2-(4-ethylbenzoyl)benzoic acid,O=C(O)c2ccccc2C(=O)c1ccc(cc1)CC,1.665,64016
1-naphthylamine,c1cccc2cccc(N)c12,1.67,8319
2-napthylamine,c12ccccc1ccc(N)c2,1.67,6790
1-nitronaphthalene,[O-][N+](=O)c2cccc1ccccc12,1.67,6588
isradipine,O=C(OC)\C3=C(\N\C(=C(\C(=O)OC(C)C)C3c1cccc2nonc12)C)C,1.67,3652
adenine,c1[nH]c2c(ncnc2n1)N,1.68,185
dibenzo-24-crown-8,O1c3c(OCCOCCOCCOc2ccccc2OCCOCCOCC1)cccc3,1.68,75995
scopolamine,O=C(OC1C[C@@H]2N([C@H](C1)[C@H]3O[C@@H]23)C)[C@@H](c4ccccc4)CO,1.686,2271976
"1,2,3-trichloronaphthalene",Clc2c1ccccc1cc(Cl)c2Cl,1.69,457140
"1,2,4-trichloronaphthalene",Clc2c1ccccc1c(Cl)c(Cl)c2,1.69,84188
"1,2,5-trichloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1ccc2,1.69,136000
"1,2,6-trichloronaphthalene",Clc2cc1ccc(Cl)c(Cl)c1cc2,1.69,135983
"1,2,7-trichloronaphthalene",Clc2ccc1ccc(Cl)c(Cl)c1c2,1.69,136001
"1,2,8-trichloronaphthalene",Clc2cccc1ccc(Cl)c(Cl)c12,1.69,136002
"1,3,5-trichloronaphthalene",Clc1c2c(ccc1)c(Cl)cc(Cl)c2,1.69,158870
"1,3,6-trichloronaphthalene",Clc1cc2c(cc1)c(Cl)cc(Cl)c2,1.69,157093
"1,3,7-trichloronaphthalene",Clc1ccc2c(c1)c(Cl)cc(Cl)c2,1.69,83374
"1,3,8-trichloronaphthalene",Clc1cccc2c1c(Cl)cc(Cl)c2,1.69,457144
"1,4,5-trichloronaphthalene",Clc1ccc(Cl)c2cccc(Cl)c12,1.69,135925
"1,4,6-trichloronaphthalene",Clc1c2c(c(Cl)cc1)ccc(Cl)c2,1.69,457145
"1,6,7-trichloronaphthalene",Clc1c2c(ccc1)cc(Cl)c(Cl)c2,1.69,136003
"2,3,6-trichloronaphthalene",Clc1cc2c(cc1)cc(Cl)c(Cl)c2,1.69,84235
cortisone-21-octanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCCCCCC)=O)(O)[C@@]4(C)CC(=O)[C@@]3([C@@]12C)[H])[H])[H],1.7,139025
"naphthalene-1,3-diol",Oc2c1c(cccc1)cc(O)c2,1.71,8282
"3,3',4-trichlorobiphenyl",Clc2ccc(c1cccc(Cl)c1)cc2Cl,1.71,34667
"3,3',5-trichlorobiphenyl",Clc2cc(c1cccc(Cl)c1)cc(Cl)c2,1.71,34871
"3,4,4'-trichlorobiphenyl",Clc2ccc(c1ccc(Cl)cc1)cc2Cl,1.71,34873
"3,4,5-trichlorobiphenyl",Clc2cc(c1ccccc1)cc(Cl)c2Cl,1.71,56784
"3,4',5-trichlorobiphenyl",Clc2cc(c1ccc(Cl)cc1)cc(Cl)c2,1.71,34872
nisoldipine,O=C(OCC(C)C)\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2[N+]([O-])=O)C)C,1.71,4343
"5,5-diphenylhydantoin",O=C2NC(=O)NC2(c1ccccc1)c3ccccc3,1.713,1710
1-naphthalene acetamide,O=C(N)Cc2cccc1ccccc12,1.72,6600
ascorbic acid,O\C1=C(/O)C(=O)O[C@@H]1[C@@H](O)CO,1.728,230
estrone,O=C4[C@]3(CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC4)C,1.73,5660
deoxycorticosterone,O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.74,5932
cortisone-21-hexanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCCCC)=O)(O)[C@@]4(C)CC(=O)[C@@]3([C@@]12C)[H])[H])[H],1.74,196288
imperatorin,O=C/3Oc2c(OC\C=C(/C)C)c1occc1cc2\C=C\3,1.743,9797
9-fluorenone,O=C3c1ccccc1c2c3cccc2,1.749,9824
picramic acid,c1c(cc(c(c1N)O)[N+](=O)[O-])[N+](=O)[O-],1.75,4103087
"2,3,3'-trichlorobiphenyl",Clc2c(c1cccc(Cl)c1)cccc2Cl,1.75,34868
"2,3,4-trichlorobiphenyl",Clc2ccc(c1ccccc1)c(Cl)c2Cl,1.75,37905
"2,3,4'-trichlorobiphenyl",Clc2c(c1ccc(Cl)cc1)cccc2Cl,1.75,34869
"2,3,5-trichlorobiphenyl",Clc2c(c1ccccc1)cc(Cl)cc2Cl,1.75,37918
"2,3',4-trichlorobiphenyl",Clc2cc(Cl)ccc2c1cc(Cl)ccc1,1.75,37915
"2,3',5-trichlorobiphenyl",Clc2ccc(Cl)cc2c1cc(Cl)ccc1,1.75,34867
"2,4,5-trichlorobiphenyl",Clc2cc(c1ccccc1)c(Cl)cc2Cl,1.75,25605
"2,4',5-trichlorobiphenyl",Clc2ccc(Cl)cc2c1ccc(Cl)cc1,1.75,26011
"2',3,4-trichlorobiphenyl",Clc2ccc(c1ccccc1Cl)cc2Cl,1.75,34870
"2',3,5-trichlorobiphenyl",Clc2ccccc2c1cc(Cl)cc(Cl)c1,1.75,34666
PCB-28,Clc2cc(Cl)ccc2c1ccc(Cl)cc1,1.75,21924
felodipine,O=C(OCC)\C1=C(\N/C(=C(/C(=O)OC)C1c2cccc(Cl)c2Cl)C)C,1.75,3216
"4,4'-DDD",Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)Cl,1.76,6057
uridine,c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,1.767,5807
2-N-phenylcarboxamidophenol,O=C(c1ccccc1O)Nc2ccccc2,1.77,6610
hydrocortisone-21-octanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCCCCCC)=O)(O)[C@@]4(C)C[C@@H](O)[C@@]3([C@@]12C)[H])[H])[H],1.77,21587143
"naphthalene-1,7-diol",Oc1c2c(ccc1)ccc(O)c2,1.78,61739
"2,2',3-trichlorobiphenyl",Clc2c(c1ccccc1Cl)cccc2Cl,1.78,34866
"2,2',4-trichlorobiphenyl",Clc2cc(Cl)ccc2c1c(Cl)cccc1,1.78,34665
"2,2',5-trichlorobiphenyl",Clc2ccc(Cl)cc2c1c(Cl)cccc1,1.78,34664
"2,3,6-trichlorobiphenyl",Clc2c(c1ccccc1)c(Cl)ccc2Cl,1.78,37904
"2,3',6-trichlorobiphenyl",Clc2cccc(Cl)c2c1cc(Cl)ccc1,1.78,34864
"2,4,6-trichlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1ccccc1,1.78,34188
"2,4',6-trichlorobiphenyl",Clc2cccc(Cl)c2c1ccc(Cl)cc1,1.78,34865
cortisone-21-butanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCC)=O)(O)[C@@]4(C)CC(=O)[C@@]3([C@@]12C)[H])[H])[H],1.78,9786472
acenaphthene,c1cc2cccc3c2c(c1)CC3,1.781,6478
betulin,CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO,1.79,65272
guanine,c1[nH]c2c(n1)c(=O)[nH]c(n2)N,1.8,744
"naphthalene-1,5-diol",Oc1cccc2c1cccc2O,1.8,6492
"1,4-diiodobenzene",Ic1ccc(I)cc1,1.8,11708
3-bromo-2-nitroso-1-naphthol,Oc1c2ccccc2cc(Br)c1N=O,1.8,10438331
"4,4'-DDE",Clc2ccc(\C(=C(/Cl)Cl)c1ccc(Cl)cc1)cc2,1.8,2927
17beta-estradiol,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,1.8,5554
"4,4'-DDT",Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.805,2928
"1,2,3,4-tetrachloronaphthalene",Clc2c1ccccc1c(Cl)c(Cl)c2Cl,1.81,27793
"1,2,3,5-tetrachloronaphthalene",Clc2c1cccc(Cl)c1cc(Cl)c2Cl,1.81,82754
"1,2,3,6-tetrachloronaphthalene",Clc2c1ccc(Cl)cc1cc(Cl)c2Cl,1.81,457138
"1,2,3,7-tetrachloronaphthalene",Clc2c1cc(Cl)ccc1cc(Cl)c2Cl,1.81,102897
"1,2,3,8-tetrachloronaphthalene",Clc2c1c(Cl)cccc1cc(Cl)c2Cl,1.81,457139
"1,2,4,5-tetrachloronaphthalene",Clc2c1c(Cl)cccc1c(Cl)c(Cl)c2,1.81,102947
"1,2,4,6-tetrachloronaphthalene",Clc2c1cc(Cl)ccc1c(Cl)c(Cl)c2,1.81,97173
"1,2,4,7-tetrachloronaphthalene",Clc2c1ccc(Cl)cc1c(Cl)c(Cl)c2,1.81,102720
"1,2,4,8-tetrachloronaphthalene",Clc2c1cccc(Cl)c1c(Cl)c(Cl)c2,1.81,102801
"1,2,5,6-tetrachloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1ccc2Cl,1.81,102833
"1,2,5,7-tetrachloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1cc(Cl)c2,1.81,102721
"1,2,5,8-tetrachloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1c(Cl)cc2,1.81,102856
"1,2,6,7-tetrachloronaphthalene",Clc1c2c(ccc1Cl)cc(Cl)c(Cl)c2,1.81,102933
"1,2,6,8-tetrachloronaphthalene",Clc2cc1ccc(Cl)c(Cl)c1c(Cl)c2,1.81,103066
"1,2,7,8-tetrachloronaphthalene",Clc2ccc1ccc(Cl)c(Cl)c1c2Cl,1.81,106355
"1,3,5,7-tetrachloronaphthalene",Clc1c2c(cc(Cl)c1)c(Cl)cc(Cl)c2,1.81,82755
"1,3,5,8-tetrachloronaphthalene",Clc1c2c(c(Cl)cc1)c(Cl)cc(Cl)c2,1.81,82712
"1,3,6,7-tetrachloronaphthalene",Clc1c2c(cc(Cl)c1)cc(Cl)c(Cl)c2,1.81,157094
"1,3,6,8-tetrachloronaphthalene",Clc1cc2c(c(Cl)c1)c(Cl)cc(Cl)c2,1.81,103011
"1,4,5,8-tetrachloronaphthalene",Clc1ccc(Cl)c2c(Cl)ccc(Cl)c12,1.81,102798
"1,4,6,7-tetrachloronaphthalene",Clc1c2c(c(Cl)cc1)cc(Cl)c(Cl)c2,1.81,82762
"2,3,6,7-tetrachloronaphthalene",Clc1cc2c(cc1Cl)cc(Cl)c(Cl)c2,1.81,97172
diclofenac,c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl,1.81,2925
hydrocortisone-21-hexanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCCCC)=O)(O)[C@@]4(C)C[C@@H](O)[C@@]3([C@@]12C)[H])[H])[H],1.81,18547147
norfloxacin,O=C(O)\C2=C\N(c1cc(c(F)cc1C2=O)N3CCNCC3)CC,1.815,4380
caffeine,O=C2N(c1ncn(c1C(=O)N2C)C)C,1.817,2424
"2,2',6-trichlorobiphenyl",Clc2cccc(Cl)c2c1c(Cl)cccc1,1.82,34863
cortisone-21-acetate,O=C(OCC(=O)C3(O)CCC2C4CC\C1=C\C(=O)CCC1(C)C4C(=O)CC23C)C,1.82,2760
"1,2,4,5-tetrabromobenzene",Brc1c(Br)cc(Br)c(Br)c1,1.83,11974
zidovudine,O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](\N=[N+]=[N-])C2)CO,1.83,32555
hydrocortisone-21-pentanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CCCC)=O)(O)[C@@]4(C)C[C@@H](O)[C@@]3([C@@]12C)[H])[H])[H],1.83,19232038
anthraquinone,c1ccc2c(c1)C(=O)c3ccccc3C2=O,1.835,13835294
2-ethylanthraquinone,O=C2c1c(cccc1)C(=O)c3c2ccc(c3)CC,1.837,6514
"3,3',4,4'-tetrachlorobiphenyl",Clc2ccc(c1ccc(Cl)c(Cl)c1)cc2Cl,1.84,33281
"3,3',4,5-tetrachlorobiphenyl",Clc2cc(c1cccc(Cl)c1)cc(Cl)c2Cl,1.84,56786
"3,3',4,5'-tetrachlorobiphenyl",Clc2ccc(c1cc(Cl)cc(Cl)c1)cc2Cl,1.84,56789
"3,3',5,5'-tetrachlorobiphenyl",Clc2cc(c1cc(Cl)cc(Cl)c1)cc(Cl)c2,1.84,33456
"3,4,4',5-tetrachlorobiphenyl",Clc2cc(c1ccc(Cl)cc1)cc(Cl)c2Cl,1.84,46264
propranolol,CC(C)NCC(COc1cccc2c1cccc2)O,1.84,4777
UCExp216-3A,CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CNC(=O)OC(C)(C)C,1.849,10481872
corticosterone,O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@H](C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4,1.86,5550
trans-stilbene,c1ccc(cc1)/C=C/c2ccccc2,1.861,553649
N-pentylpthalidomide,C1CC(=O)N(CCCCC)C(=O)C1N2C(=O)C3=CC=CC=C3C2=O,1.868,8124942
"2,3,3',4-tetrachlorobiphenyl",Clc2ccc(c1cccc(Cl)c1)c(Cl)c2Cl,1.88,56787
"2,3,3',4'-tetrachlorobiphenyl",Clc2c(c1ccc(Cl)c(Cl)c1)cccc2Cl,1.88,35583
"2,3,3',5-tetrachlorobiphenyl",Clc2c(c1cccc(Cl)c1)cc(Cl)cc2Cl,1.88,82807
"2,3,3',5'-tetrachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1)cccc2Cl,1.88,56794
"2,3,4',4'-tetrachlorobiphenyl",Clc2ccc(c1ccc(Cl)cc1)c(Cl)c2Cl,1.88,33386
"2,3,4,5-tetrachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccccc2,1.88,33457
"2,3,4',5-tetrachlorobiphenyl",Clc2c(c1ccc(Cl)cc1)cc(Cl)cc2Cl,1.88,47912
"2,3',4,5-tetrachlorobiphenyl",Clc2cc(c1cccc(Cl)c1)c(Cl)cc2Cl,1.88,82817
"2,3',4,5'-tetrachlorobiphenyl",Clc2cc(Cl)ccc2c1cc(Cl)cc(Cl)c1,1.88,46893
"2,3',4',5-tetrachlorobiphenyl",Clc2ccc(c1cc(Cl)ccc1Cl)cc2Cl,1.88,33280
"2,3',5,5'-tetrachlorobiphenyl",Clc2ccc(Cl)cc2c1cc(Cl)cc(Cl)c1,1.88,35582
"2,4,4',5-tetrachlorobiphenyl",Clc2cc(c1ccc(Cl)cc1)c(Cl)cc2Cl,1.88,33304
"2',3,4,5-tetrachlorobiphenyl",Clc2cc(c1ccccc1Cl)cc(Cl)c2Cl,1.88,46263
hydrocortisone-21-propanoate,C1CC(=O)C=C2CC[C@]3([C@@]4(CC[C@@](C(=O)COC(CC)=O)(O)[C@@]4(C)C[C@@H](O)[C@@]3([C@@]12C)[H])[H])[H],1.88,19232037
triphenylmethane,c1c(cccc1)C(c2ccccc2)c3ccccc3,1.89,10169
hydrocortisone-21-acetate,O=C(OCC(=O)[C@@]1(O)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C)C,1.89,5542
trimethoprim,COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,1.891,5376
N-propylthalidomide,C1CC(=O)N(CCC)C(=O)C1N2C(=O)C3=CC=CC=C3C2=O,1.894,8101973
phenothiazine,c1ccc2c(c1)Nc3ccccc3S2,1.895,21106365
"3-nitro-1,2,4-triazol-5-one",[O-][N+](=O)C1=N\C(=O)\N=N1,1.897,8351654
"4-(3,4-dichlorophenyl)-1-tetralone",Clc1ccc(cc1Cl)C3c2ccccc2C(=O)CC3,1.898,2975965
"2,2,3,3'-tetrachlorobiphenyl",Clc1ccc(cc1)C\2=C\C=C(\Cl)C(Cl)(Cl)C/2,1.9,13300034
cortexolone,O=C4\C=C2/C(C1CCC3(C(O)(C(=O)CO)CCC3C1CC2)C)(C)CC4,1.91,197564
"2,2,3,3'-tetrachlorobiphenyl",Clc2c(c1cccc(Cl)c1Cl)cccc2Cl,1.92,34874
"2,2',3,4-tetrachlorobiphenyl",Clc2ccc(c1ccccc1Cl)c(Cl)c2Cl,1.92,36972
"2,2',3,4'-tetrachlorobiphenyl",Clc2c(c1ccc(Cl)cc1Cl)cccc2Cl,1.92,56788
"2,2',3,5-tetrachlorobiphenyl",Clc2c(c1ccccc1Cl)cc(Cl)cc2Cl,1.92,533188
"2,2',3,5'-tetrachlorobiphenyl",Clc2c(c1cc(Cl)ccc1Cl)cccc2Cl,1.92,35579
"2,2',4,4'-tetrachlorobiphenyl",Clc2cc(Cl)ccc2c1c(Cl)cc(Cl)cc1,1.92,16182
"2,2',4,5-tetrachlorobiphenyl",Clc2cc(c1ccccc1Cl)c(Cl)cc2Cl,1.92,46262
"2,2',4,5'-tetrachlorobiphenyl",Clc2cc(Cl)ccc2c1c(Cl)ccc(Cl)c1,1.92,35580
"2,3,3',6-tetrachlorobiphenyl",Clc2c(c1cccc(Cl)c1)c(Cl)ccc2Cl,1.92,82818
"2,3,4,6-tetrachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccccc2,1.92,56790
"2,3,4',6-tetrachlorobiphenyl",Clc2c(c1ccc(Cl)cc1)c(Cl)ccc2Cl,1.92,56795
"2,3,5,6-tetrachlorobiphenyl",Clc2c(c1ccccc1)c(Cl)c(Cl)cc2Cl,1.92,33458
"2,3',4,6-tetrachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1cc(Cl)ccc1,1.92,82777
"2,3',4',6-tetrachlorobiphenyl",Clc2ccc(c1c(Cl)cccc1Cl)cc2Cl,1.92,35584
"2,3',5',6-tetrachlorobiphenyl",Clc2cccc(Cl)c2c1cc(Cl)cc(Cl)c1,1.92,56785
"2,4,4',6-tetrachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1ccc(Cl)cc1,1.92,56792
PCB-52,Clc2ccc(Cl)cc2c1c(Cl)ccc(Cl)c1,1.92,34189
thalidomide,c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1.92,5233
amitriptyline,c3cc2c(/C(c1c(cccc1)CC2)=C\CCN(C)C)cc3,1.92,2075
haloperidol,c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F,1.923,3438
"1,2,3,4,5-pentachloronaphthalene",Clc2c1c(Cl)cccc1c(Cl)c(Cl)c2Cl,1.93,102834
"1,2,3,4,6-pentachloronaphthalene",Clc2c1cc(Cl)ccc1c(Cl)c(Cl)c2Cl,1.93,102722
"1,2,3,5,6-pentachloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1cc(Cl)c2Cl,1.93,154865
"1,2,3,5,7-pentachloronaphthalene",Clc2c1cc(Cl)cc(Cl)c1cc(Cl)c2Cl,1.93,96948
"1,2,3,5,8-pentachloronaphthalene",Clc2c1c(Cl)ccc(Cl)c1cc(Cl)c2Cl,1.93,102743
"1,2,3,6,7-pentachloronaphthalene",Clc2c1cc(Cl)c(Cl)cc1cc(Cl)c2Cl,1.93,102857
"1,2,3,6,8-pentachloronaphthalene",Clc2c1c(Cl)cc(Cl)cc1cc(Cl)c2Cl,1.93,154866
"1,2,3,7,8-pentachloronaphthalene",Clc2c1c(Cl)c(Cl)ccc1cc(Cl)c2Cl,1.93,106356
"1,2,4,5,6-pentachloronaphthalene",Clc2c1c(Cl)c(Cl)ccc1c(Cl)c(Cl)c2,1.93,102787
"1,2,4,5,7-pentachloronaphthalene",Clc2c1c(Cl)cc(Cl)cc1c(Cl)c(Cl)c2,1.93,102741
"1,2,4,5,8-pentachloronaphthalene",Clc2c1c(Cl)ccc(Cl)c1c(Cl)c(Cl)c2,1.93,97240
"1,2,4,6,7-pentachloronaphthalene",Clc1c2c(c(Cl)cc1Cl)cc(Cl)c(Cl)c2,1.93,97055
"1,2,4,6,8-pentachloronaphthalene",Clc2c1cc(Cl)cc(Cl)c1c(Cl)c(Cl)c2,1.93,97198
"1,2,4,7,8-pentachloronaphthalene",Clc2c1ccc(Cl)c(Cl)c1c(Cl)c(Cl)c2,1.93,102742
dibenzothiophene,c1ccc2c(c1)c3ccccc3s2,1.959,2915
codeine,CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)OC,1.96,4447447
cortisone,O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,1.96,193441
cimetidine,N#CN\C(=N/C)NCCSCc1ncnc1C,1.964,2654
"1,10-phenanthroline",c1cc2ccc3cccnc3c2nc1,1.97,1278
"2,2',3,6-tetrachlorobiphenyl",Clc2c(c1ccccc1Cl)c(Cl)ccc2Cl,1.97,56793
"2,2',3,6'-tetrachlorobiphenyl",Clc2c(c1c(Cl)cccc1Cl)cccc2Cl,1.97,454495
"2,2',4,6-tetrachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1c(Cl)cccc1,1.97,40191
"2,2',4,6'-tetrachlorobiphenyl",Clc2cccc(Cl)c2c1c(Cl)cc(Cl)cc1,1.97,56791
"2,2',5,6'-tetrachlorobiphenyl",Clc2cccc(Cl)c2c1c(Cl)ccc(Cl)c1,1.97,35581
"3,3',4,4',5-pentachlorobiphenyl",Clc2cc(c1ccc(Cl)c(Cl)c1)cc(Cl)c2Cl,1.97,56775
"3,3',4,5,5'-pentachlorobiphenyl",Clc2cc(c1cc(Cl)cc(Cl)c1)cc(Cl)c2Cl,1.97,56770
estriol,Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](O)[C@H](O)C[C@H]4[C@@H]2CC3)C,1.97,5553
"2,2',6,6'-tetrachlorobiphenyl",Clc2cccc(Cl)c2c1c(Cl)cccc1Cl,1.98,25677
clomipramine,Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C,1.98,2699
N-phenylbenzohydroxamic acid,O=C(N(O)c1ccccc1)c2ccccc2,1.982,60858
N-methylthalidomide,C1CC(=O)N(C)C(=O)C1N2C(=O)C3=CC=CC=C3C2=O,1.982,91432
chloroanthraquinone,O=C2c1ccccc1C(=O)c3c2cccc3Cl,1.987,6453
diapocynin,O=C(c2cc(c1cc(cc(OC)c1O)C(=O)C)c(O)c(OC)c2)C,2,8103122
"2,3,3',4,4'-pentachlorobiphenyl",Clc2ccc(c1ccc(Cl)c(Cl)c1)c(Cl)c2Cl,2.01,33282
"2,3,3',4,5-pentachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cccc(Cl)c2,2.01,46285
"2,3,3',4',5-pentachlorobiphenyl",Clc2c(c1ccc(Cl)c(Cl)c1)cc(Cl)cc2Cl,2.01,46284
"2,3,3',4,5'-pentachlorobiphenyl",Clc2ccc(c1cc(Cl)cc(Cl)c1)c(Cl)c2Cl,2.01,82806
"2,3,3',5,5'-pentachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1)cc(Cl)cc2Cl,2.01,56776
"2,3,4,4',5-pentachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2,2.01,47913
"2,3',4,4',5-pentachlorobiphenyl",Clc2cc(c1ccc(Cl)c(Cl)c1)c(Cl)cc2Cl,2.01,32952
"2,3',4,5,5'-pentachlorobiphenyl",Clc2cc(c1cc(Cl)cc(Cl)c1)c(Cl)cc2Cl,2.01,45446
"2',3,4,4',5-pentachlorobiphenyl",Clc2cc(c1ccc(Cl)cc1Cl)cc(Cl)c2Cl,2.01,43353
"2',3,4,5,5'-pentachlorobiphenyl",Clc2cc(c1cc(Cl)ccc1Cl)cc(Cl)c2Cl,2.01,56773
triphenylphosphineoxide,O=P(c1ccccc1)(c2ccccc2)c3ccccc3,2.01,12549
aldosterone,O=C(CO)[C@@H]4[C@@]3(C=O)C[C@H](O)[C@@H]2[C@@]1(/C(=C\C(=O)CC1)CC[C@H]2[C@@H]3CC4)C,2.01,5633
2-amino-5-nitrobenzophenone,O=C(c1cc(ccc1N)[N+]([O-])=O)c2ccccc2,2.011,14916
"3,4,5-tribromocatechol",Brc1cc(O)c(O)c(Br)c1Br,2.021,541032
dexamethasone,O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@H]3C)C)C,2.04,5541
"1,2,3,4,5,6-hexachloronaphthalene",Clc2c1c(Cl)c(Cl)ccc1c(Cl)c(Cl)c2Cl,2.05,97257
"1,2,3,4,5,7-hexachloronaphthalene",Clc2c1c(Cl)cc(Cl)cc1c(Cl)c(Cl)c2Cl,2.05,97224
"1,2,3,4,5,8-hexachloronaphthalene",Clc2c1c(Cl)ccc(Cl)c1c(Cl)c(Cl)c2Cl,2.05,102923
"1,2,3,4,6,7-hexachloronaphthalene",Clc2c1cc(Cl)c(Cl)cc1c(Cl)c(Cl)c2Cl,2.05,96868
"1,2,3,5,6,7-hexachloronaphthalene",Clc2c1cc(Cl)c(Cl)c(Cl)c1cc(Cl)c2Cl,2.05,96864
"1,2,3,5,6,8-hexachloronaphthalene",Clc2c1c(Cl)cc(Cl)c(Cl)c1cc(Cl)c2Cl,2.05,97234
"1,2,3,5,7,8-hexachloronaphthalene",Clc2c1c(Cl)c(Cl)cc(Cl)c1cc(Cl)c2Cl,2.05,97233
"1,2,3,6,7,8-hexachloronaphthalene",Clc2c1c(Cl)c(Cl)c(Cl)cc1cc(Cl)c2Cl,2.05,154062
"1,2,4,5,6,8-hexachloronaphthalene",Clc2c1c(Cl)c(Cl)cc(Cl)c1c(Cl)c(Cl)c2,2.05,97142
1-methylphenanthrene,c23ccc1c(cccc1C)c2cccc3,2.055,12699
"2,2',3,3',4-pentachlorobiphenyl",Clc2ccc(c1cccc(Cl)c1Cl)c(Cl)c2Cl,2.06,36975
"2,2',3,3',5-pentachlorobiphenyl",Clc2c(c1cccc(Cl)c1Cl)cc(Cl)cc2Cl,2.06,56778
"2,2',3,4,4'-pentachlorobiphenyl",Clc2ccc(c1ccc(Cl)cc1Cl)c(Cl)c2Cl,2.06,43354
"2,2',3,4,5-pentachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccccc2Cl,2.06,37779
"2,2',3,4',5-pentachlorobiphenyl",Clc2c(c1ccc(Cl)cc1Cl)cc(Cl)cc2Cl,2.06,45445
"2,2',3,5,5'-pentachlorobiphenyl",Clc2c(c1cc(Cl)ccc1Cl)cc(Cl)cc2Cl,2.06,36974
"2,2',3',4,5-pentachlorobiphenyl",Clc2c(c1cc(Cl)c(Cl)cc1Cl)cccc2Cl,2.06,35585
"2,2',4,4',5-pentachlorobiphenyl",Clc2cc(c1ccc(Cl)cc1Cl)c(Cl)cc2Cl,2.06,34848
"2,3,3',4,6-pentachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cccc(Cl)c2,2.06,84344
"2,3,3',4',6-pentachlorobiphenyl",Clc2c(c1ccc(Cl)c(Cl)c1)c(Cl)ccc2Cl,2.06,34850
"2,3,3',5,6-pentachlorobiphenyl",Clc2c(c1cccc(Cl)c1)c(Cl)c(Cl)cc2Cl,2.06,82819
"2,3,3',5',6-pentachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1)c(Cl)ccc2Cl,2.06,56772
"2,3,4,4',6-pentachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccc(Cl)cc2,2.06,82820
"2,3,4,5,6-pentachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccccc2,2.06,16415
"2,3,4',5,6-pentachlorobiphenyl",Clc2c(c1ccc(Cl)cc1)c(Cl)c(Cl)cc2Cl,2.06,56779
"2,3',4,4',6-pentachlorobiphenyl",Clc2ccc(c1c(Cl)cc(Cl)cc1Cl)cc2Cl,2.06,56768
"2,3',4,5',6-pentachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1cc(Cl)cc(Cl)c1,2.06,56777
"2',3,4,5,6'-pentachlorobiphenyl",Clc2cc(c1c(Cl)cccc1Cl)cc(Cl)c2Cl,2.06,84345
PCB-101,Clc2cc(c1cc(Cl)ccc1Cl)c(Cl)cc2Cl,2.06,34668
trans-chlordane,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,2.06,21429023
thiaxanthenone,O=C1c3c(Sc2c1cccc2)cccc3,2.061,9873
sulfamethoxypyridazine,O=S(=O)(Nc1nnc(OC)cc1)c2ccc(N)cc2,2.07,5139
aldrin,Cl\C3=C(/Cl)C4(Cl)C2C(C1/C=C\C2C1)C3(Cl)C4(Cl)Cl,2.07,2003
diazepam,CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl,2.08,2908
heptachlor,ClC1/C=C\C2C3(Cl)C(\Cl)=C(\Cl)C(Cl)(C12)C3(Cl)Cl,2.082,3463
dieldrin,ClC5(Cl)[C@]3(Cl)C(\Cl)=C(\Cl)[C@@]5(Cl)[C@H]4[C@H]1C[C@H]([C@@H]2O[C@H]12)[C@@H]34,2.09,10292746
endrin,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,2.09,21782117
tryptophan,c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,2.1,6066
"3,3',4,4',5,5'-hexachlorobiphenyl",Clc2cc(c1cc(Cl)c(Cl)c(Cl)c1)cc(Cl)c2Cl,2.1,33316
cis-chlordane,ClC1(Cl)[C@]2(Cl)C(/Cl)=C(/Cl)[C@@]1(Cl)[C@@H]3[C@@H](Cl)[C@@H](Cl)C[C@H]23,2.1,16736486
hydrocortisone,O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4,2.108,5551
anthracene,c1ccc2cc3ccccc3cc2c1,2.12,8111
"2,2',3,3',6-pentachlorobiphenyl",Clc2c(c1cccc(Cl)c1Cl)c(Cl)ccc2Cl,2.12,36973
"2,2',3,4,6-pentachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccccc2Cl,2.12,37744
"2,2',3,4,6'-pentachlorobiphenyl",Clc2ccc(c1c(Cl)cccc1Cl)c(Cl)c2Cl,2.12,46894
"2,2',3,4',6-pentachlorobiphenyl",Clc2c(c1ccc(Cl)cc1Cl)c(Cl)ccc2Cl,2.12,45444
"2,2',3,5,6-pentachlorobiphenyl",Clc2c(c1ccccc1Cl)c(Cl)c(Cl)cc2Cl,2.12,56769
"2,2',3,5,6'-pentachlorobiphenyl",Clc2c(c1c(Cl)cccc1Cl)cc(Cl)cc2Cl,2.12,56780
"2,2',3,5',6-pentachlorobiphenyl",Clc2c(c1cc(Cl)ccc1Cl)c(Cl)ccc2Cl,2.12,34847
"2,2',3',4,6-pentachlorobiphenyl",Clc2c(c1c(Cl)cc(Cl)cc1Cl)cccc2Cl,2.12,39406
"2,2',4,4',6-pentachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1c(Cl)cc(Cl)cc1,2.12,35081
"2,2',4,5,6'-pentachlorobiphenyl",Clc2cc(c1c(Cl)cccc1Cl)c(Cl)cc2Cl,2.12,56781
"2,2',4,5',6-pentachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1c(Cl)ccc(Cl)c1,2.12,56771
morphine,OC2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(O)ccc3C4)C,2.12,4575338
phenanthrene,c3cc2ccc1ccccc1c2cc3,2.122,970
"2,2',3,6,6'-pentachlorobiphenyl",Clc2c(c1c(Cl)cccc1Cl)c(Cl)ccc2Cl,2.14,56774
"2,2',4,6,6'-pentachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1c(Cl)cccc1Cl,2.14,82765
"2,3,3',4,4',5-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2,2.14,34854
"2,3,3',4,4',5'-hexachlorobiphenyl",Clc2ccc(c1cc(Cl)c(Cl)c(Cl)c1)c(Cl)c2Cl,2.14,46136
"2,3,3',4,5,5'-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)cc(Cl)c2,2.14,82736
"2,3,3',4',5,5'-hexachlorobiphenyl",Clc2cc(c1cc(Cl)cc(Cl)c1Cl)cc(Cl)c2Cl,2.14,56759
"2,3',4,4',5,5'-hexachlorobiphenyl",Clc2cc(c1cc(Cl)c(Cl)cc1Cl)cc(Cl)c2Cl,2.14,36984
sulfadiazine,O=S(=O)(Nc1ncccn1)c2ccc(N)cc2,2.152,5026
carbamazepine,c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,2.163,2457
"1,2,3,4,5,6,7-heptachloronaphthalene",Clc2c1c(Cl)c(Cl)c(Cl)cc1c(Cl)c(Cl)c2Cl,2.17,96965
"1,2,3,4,5,6,8-heptachloronaphthalene",Clc2c1c(Cl)c(Cl)cc(Cl)c1c(Cl)c(Cl)c2Cl,2.17,33198
hydrochlorothiazide,O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NCN2)N,2.19,3513
"2,2',3,3',4,4'-hexachlorobiphenyl",Clc2ccc(c1ccc(Cl)c(Cl)c1Cl)c(Cl)c2Cl,2.2,34853
"2,2',3,3',4,5-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cccc(Cl)c2Cl,2.2,37745
"2,2',3,3',4,5'-hexachlorobiphenyl",Clc2ccc(c1cc(Cl)cc(Cl)c1Cl)c(Cl)c2Cl,2.2,36978
"2,2',3,3',5,5'-hexachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1Cl)cc(Cl)cc2Cl,2.2,34190
"2,2',3,4,4',5-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2Cl,2.2,34191
"2,2',3,4,5,5'-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)ccc2Cl,2.2,36771
"2,2',3,4',5,5'-hexachlorobiphenyl",Clc2c(c1cc(Cl)c(Cl)cc1Cl)cc(Cl)cc2Cl,2.2,36710
"2,3,3',4,4',6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2,2.2,56757
"2,3,3',4,5,6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cccc(Cl)c2,2.2,549017
"2,3,3',4,5',6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cc(Cl)cc(Cl)c2,2.2,84347
"2,3,3',4',5,6-hexachlorobiphenyl",Clc2c(c1ccc(Cl)c(Cl)c1)c(Cl)c(Cl)cc2Cl,2.2,56764
"2,3,3',4',5',6-hexachlorobiphenyl",Clc2cc(c1c(Cl)ccc(Cl)c1Cl)cc(Cl)c2Cl,2.2,56758
"2,3,3',5,5',6-hexachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1)c(Cl)c(Cl)cc2Cl,2.2,47914
"2,3,4,4',5,6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2,2.2,56762
PCB-138,Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl,2.2,33984
PCB-153,Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl,2.2,33983
triphenylphosphine,c3c(P(c1ccccc1)c2ccccc2)cccc3,2.2,11283
chlorpromazine,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,2.2,2625
butylchlorpromazine,CCCCN(CCCC)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,2.2,26325089
trans-heptachloroepoxide,Cl\C1=C(/Cl)C2(Cl)C(Cl)(Cl)C1(Cl)C4C2C3OC3C4Cl,2.215,13328
alpha-endosulfan,ClC3(Cl)[C@]1(Cl)C(/Cl)=C(/Cl)[C@@]3(Cl)[C@@H]2COS(=O)OC[C@H]12,2.23,16736498
beta-endosulfan,C1[C@@H]2[C@H](COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,2.23,23977588
indomethacin,Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O,2.236,3584
temazepam,CN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3)Cl,2.24,5198
carbazole,c1ccc2c(c1)c3ccccc3[nH]2,2.253,6593
"2,2',3,3',4,6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cccc(Cl)c2Cl,2.27,82783
"2,2',3,3',4,6'-hexachlorobiphenyl",Clc2ccc(c1c(Cl)ccc(Cl)c1Cl)c(Cl)c2Cl,2.27,34852
"2,2',3,3',5,6-hexachlorobiphenyl",Clc2c(c1cccc(Cl)c1Cl)c(Cl)c(Cl)cc2Cl,2.27,37000
"2,2',3,3',5,6'-hexachlorobiphenyl",Clc2c(c1c(Cl)ccc(Cl)c1Cl)cc(Cl)cc2Cl,2.27,37019
"2,2',3,4,4',6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccc(Cl)cc2Cl,2.27,56765
"2,2',3,4,4',6'-hexachlorobiphenyl",Clc2ccc(c1c(Cl)cc(Cl)cc1Cl)c(Cl)c2Cl,2.27,39198
"2,2',3,4,5,6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccccc2Cl,2.27,82740
"2,2',3,4,5,6'-hexachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2c(Cl)cccc2Cl,2.27,56761
"2,2',3,4,5',6-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cc(Cl)ccc2Cl,2.27,56756
"2,2',3,4',5,6-hexachlorobiphenyl",Clc2c(c1ccc(Cl)cc1Cl)c(Cl)c(Cl)cc2Cl,2.27,56766
"2,2',3,4',5,6'-hexachlorobiphenyl",Clc2c(c1c(Cl)cc(Cl)cc1Cl)cc(Cl)cc2Cl,2.27,83413
"2,2',3,4',5',6-hexachlorobiphenyl",Clc2c(c1cc(Cl)c(Cl)cc1Cl)c(Cl)ccc2Cl,2.27,34851
"2,2',3,5,5',6-hexachlorobiphenyl",Clc2c(c1cc(Cl)ccc1Cl)c(Cl)c(Cl)cc2Cl,2.27,36976
"2,2',4,4',5,6'-hexachlorobiphenyl",Clc2cc(c1c(Cl)cc(Cl)cc1Cl)c(Cl)cc2Cl,2.27,56767
"2,3',4,4',5',6-hexachlorobiphenyl",Clc2cc(c1c(Cl)cc(Cl)cc1Cl)cc(Cl)c2Cl,2.27,56763
"2,3,3',4,4',5,5-heptachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2,2.27,35108
podophyllotoxin,COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4,2.273,10162
thianthrene,S1c3c(Sc2c1cccc2)cccc3,2.281,6842
octachloronaphthalene,Clc2c1c(Cl)c(Cl)c(Cl)c(Cl)c1c(Cl)c(Cl)c2Cl,2.29,15827
prednisolone,O=C\1\C=C/[C@]4(/C(=C/1)CC[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@@H]23)C)C,2.299,5552
"2,2',3,3',6,6'-hexachlorobiphenyl",Clc2c(c1c(Cl)ccc(Cl)c1Cl)c(Cl)ccc2Cl,2.3,34859
"2,2',3,4,6,6'-hexachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)cccc2Cl,2.3,84346
"2,2',3,4',6,6'-hexachlorobiphenyl",Clc2c(c1c(Cl)cc(Cl)cc1Cl)c(Cl)ccc2Cl,2.3,56760
"2',2',3,5,6,6'-hexachlorobiphenyl",Clc2c(c1c(Cl)cccc1Cl)c(Cl)c(Cl)cc2Cl,2.3,56755
"2,2',4,4',6,6'-hexachlorobiphenyl",Clc2cc(Cl)cc(Cl)c2c1c(Cl)cc(Cl)cc1Cl,2.3,33666
valdecoxib,O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3,2.3,106796
4-bromo-p-terphenyl,Brc1ccc(cc1)c2ccc(cc2)c3ccccc3,2.31,9187483
furosemide,O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2,2.312,3322
sucrose,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,2.32,5768
valsartan,O=C(O)[C@@H](N(C(=O)CCCC)Cc3ccc(c1ccccc1c2nnnn2)cc3)C(C)C,2.322,54833
minoxidil,N\C1=C\C(=N/C(=N)N1O)N2CCCCC2,2.325,11439687
budesonide,O=C\1\C=C/[C@]2(/C(=C/1)CC[C@H]3[C@H]4[C@](C[C@H](O)[C@H]23)([C@@]5(OC(O[C@@H]5C4)CCC)C(=O)CO)C)C,2.331,4444479
"2,2',3,3',4,4',5-heptachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl,2.34,33986
"2,2',3,3',4,4',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl,2.34,36983
"2,2',3,3',4,5,5'-heptachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)cc(Cl)c2Cl,2.34,36986
"2,2',3,3',4,5,6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cccc(Cl)c2Cl,2.34,45447
"2,3,3',4,4',5,6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2,2.34,35566
"2,3,3',4,4',5',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2,2.34,47916
"2,3,3',4,5,5',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)cc(Cl)c2,2.34,46137
"2,3,3',4',5,5',6-heptachlorobiphenyl",Clc2cc(c1c(Cl)c(Cl)cc(Cl)c1Cl)cc(Cl)c2Cl,2.34,550258
PCB-180,Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl,2.34,33985
N-phenyl-4-methyl-3-nitrobenzohydroxamic acid,C1(=CC=CC=C1)N(O)C(C2=CC(=C(C=C2)C)[N+](=O)[O-])=O,2.352,26286843
tetraphenylmethane,c1c(cccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4,2.353,11917
N-phenyl-4-nitrobenzohydroxamic acid,[O-][N+](=O)c2ccc(C(=O)N(O)c1ccccc1)cc2,2.355,3841535
hesperetin,O=C2c3c(O[C@H](c1ccc(OC)c(O)c1)C2)cc(O)cc3O,2.365,65234
tetrabromocatechol,Brc1c(O)c(O)c(Br)c(Br)c1Br,2.394,55075
"2,2',3,3',4,5,6'-heptachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2c(Cl)ccc(Cl)c2Cl,2.42,34860
"2,2',3,3',4,5',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cc(Cl)cc(Cl)c2Cl,2.42,82738
"2,2',3,3',4',5,6-heptachlorobiphenyl",Clc2ccc(c1c(Cl)c(Cl)cc(Cl)c1Cl)c(Cl)c2Cl,2.42,36982
"2,2',3,3',5,5',6-heptachlorobiphenyl",Clc2c(c1cc(Cl)cc(Cl)c1Cl)c(Cl)c(Cl)cc2Cl,2.42,36979
"2,2',3,4,4',5,6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2Cl,2.42,47915
"2,2',3,4,4',5,6'-heptachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2c(Cl)cc(Cl)cc2Cl,2.42,56783
"2,2',3,4,4',5',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cc(Cl)c(Cl)cc2Cl,2.42,36981
"2,2',3,4,5,5',6-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)ccc2Cl,2.42,37004
"2,2',3,4',5,5',6-heptachlorobiphenyl",Clc2c(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c(Cl)cc2Cl,2.42,36980
"2,2',3,3',4,6,6'-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl,2.46,56782
"2,2',3,3',5,6,6'-heptachlorobiphenyl",Clc2c(c1c(Cl)ccc(Cl)c1Cl)c(Cl)c(Cl)cc2Cl,2.46,36977
"2,2',3,4,4',6,6'-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl,2.46,83414
"2,2',3,4,5,6,6'-heptachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)cccc2Cl,2.46,84348
"2,2',3,4',5,6,6'-heptachlorobiphenyl",Clc2c(c1c(Cl)cc(Cl)cc1Cl)c(Cl)c(Cl)cc2Cl,2.46,82823
phloretin,O=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2,2.46,4624
bis(benzoxazolyl-2-methyl)sulfide,c1cccc2oc(nc12)CSCc3nc4ccccc4o3,2.463,26325183
apigenin,O=C\1c3c(O/C(=C/1)c2ccc(O)cc2)cc(O)cc3O,2.48,4444100
"2,2',3,3',4,4',5,5'-octachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.48,34192
"2,3,3',4,4',5,5',6-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2,2.48,82822
ampicillin,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)N)[C@H]3SC2(C)C,2.48,6013
phenanthrene-9-carboxaldehyde,O=Cc2cc3c(c1c2cccc1)cccc3,2.5,70806
pimozide,Fc1ccc(cc1)C(c2ccc(F)cc2)CCCN5CCC(N4c3ccccc3NC4=O)CC5,2.524,15520
acridine,c1ccc2c(c1)cc3ccccc3n2,2.536,8860
piroxicam,O=C\2c1c(cccc1)S(=O)(=O)N(C/2=C(\O)Nc3ncccc3)C,2.56,4444107
"2,2',3,3',4,4',5,6-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl,2.57,36990
"2,2',3,3',4,4',5,6'-octachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,2.57,35912
"2,2',3,3',4,5,5',6-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)cc(Cl)c2Cl,2.57,45448
"2,2',3,3',4,5,5',6'-octachlorobiphenyl",Clc1c(cc(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,2.57,36987
"2,2',3,4,4',5,5',6-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl,2.57,36988
"2,2',3,3',4,4',6,6'-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,2.62,33407
"2,2',3,3',4,5,6,6'-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)ccc(Cl)c2Cl,2.62,36985
"2,2',3,3',4,5',6,6'-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,2.62,35205
"2,2',3,3',5,5',6,6'-octachlorobiphenyl",Clc2c(c1c(Cl)c(Cl)cc(Cl)c1Cl)c(Cl)c(Cl)cc2Cl,2.62,15637
"2,2',3,4,4',5,6,6'-octachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)cc(Cl)cc2Cl,2.62,82821
Ugi product 148B,CC(C)(C)NC(=O)C(N(CCCCCCC)C(=O)\C=C\C)c2cc3ccccc3c1ccccc12,2.621,21106058
amoxicillin,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)N)[C@H]3SC2(C)C,2.7,31006
"2,2',3,3',4,4',5,5',6-nonachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.72,35206
"2,2',3,3',4,4',5,6,6'-nonachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,2.78,82751
"2,2',3,3',4,5,5',6,6'-nonachlorobiphenyl",Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,2.78,36989
"2,4,6-triiodophenol",Ic1cc(I)c(O)c(I)c1,2.858,11369
decachlorobiphenyl,Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,2.94,15484
strychnine,O=C7N2c1ccccc1C64C2C3C(OC/C=C5\C3CC6N(CC4)C5)C7,2.94,5113
benz[a]anthracene,c1ccc2c(c1)ccc3c2cc4ccccc4c3,2.992,5739
triphenylene,c1ccc2c(c1)c3ccccc3c4c2cccc4,3,8816
chrysene,c1ccc2c(c1)ccc3c2ccc4c3cccc4,3.027,8817
luteolin,O=C\1c3c(O/C(=C/1)c2ccc(O)c(O)c2)cc(O)cc3O,3.033,4444102
tenoxicam,O=C\2c1sccc1S(=O)(=O)N(C/2=C(/O)Nc3ncccc3)C,3.067,4471584
meloxicam,Cc1cnc(s1)NC(=O)C\3=C(/O)c2ccccc2S(=O)(=O)N/3C,3.11,4444553
fluoranthene,c1ccc-2c(c1)-c3cccc4c3c2ccc4,3.127,8800
pyrene,c1cc2ccc3cccc4c3c2c(c1)cc4,3.13,29153
benzo[k]fluoranthene,c1ccc2cc-3c(cc2c1)-c4cccc5c4c3ccc5,3.19,8804
benzo[b]fluoranthene,c1ccc2c(c1)cc-3c4c2cccc4-c5c3cccc5,3.194,8799
perylene,c1cc2cccc3c2c(c1)c4cccc5c4c3ccc5,3.256,8788
mitoxantrone,O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O,3.36,4067
Ugi product 150D(UC),CC(C)(C)NC(=O)C(N(Cc1ccccc1)C(=O)\C=C\C)c3cc4ccccc4c2ccccc23,3.396,21105591
digitoxin,O=C\1OC/C(=C/1)[C@@H]2CC[C@@]8(O)[C@]2(C)CC[C@H]7[C@H]8CC[C@H]6[C@]7(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)C3)[C@@H](O)C4)C)[C@@H](O)C5)C)C6,3.46,6045
daunorubicinol,O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C[C@](O)(C[C@@H]5O[C@@H]4O[C@H]([C@@H](O)[C@@H](N)C4)C)C(O)C,3.47,75662
4-pyrenebutanoic acid,O=C(O)CCCc4cc2cccc1ccc3c(c12)c4ccc3,3.509,9219586
riboflavin,O=C2/N=C\1/N(c3cc(c(cc3/N=C/1C(=O)N2)C)C)CC(O)C(O)C(O)CO,3.606,1043
benz[a]pyrene,c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5,3.625,2246
doxorubicin,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O,3.63,29400
Ugi product 176C (UC),O=C(Cc1ccccc1)N(Cc2ccco2)C(c4cc5ccccc5c3ccccc34)C(=O)NCCCC,3.678,21105594
"dibenz[a,h]anthracene",c1ccc2c(c1)ccc3c2cc4ccc5ccccc5c4c3,4,5678
benzo[ghi]perylene,c1cc2ccc3ccc4ccc5cccc6c5c4c3c2c6c1,4.073,8763
Ugi product 215F(UC),Clc5ccc(CC(=O)N(Cc1ccccc1)C(c3cc4ccccc4c2ccccc23)C(=O)NCCCC)cc5,4.109,21106077
rutin,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O,5.691,4444362
