SMILES,threshold
C(=C(Cl)Cl)(Cl)Cl,0.27
C(=C(Cl)Cl)Cl,0.56
C(=C/Cl)\Cl,1.6
C(=O)O,1635
C(=S)=S,0.005
C(Br)(Br)Br,0.16
C(Br)(Br)I,0.0029
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,0.01
C(C=CCl)Cl,0.12
C(CCl)Cl,15.9
C(Cl)(Br)Br,0.05
C(Cl)Cl,685
C(Cl)I,0.0058
C(CN)N,3.2
C(CO)O,13
C/C/1=C/CCC2(C(O2)CC(/C=C\C1)(C)C)C,
C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C,
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C,
C/C=C(\C)/C(=O)OC,
C/C=C(\C)/C=O,0.5
C/C=C/C(=O)C,0.6
C/C=C/C(=O)C1C(=C)CCCC1(C)C,0.0092
C/C=C/C=C/C=O,
C/C=C/C=C/CO,
C/C=C/C1=CC(=C(C=C1)O)OC,
C/C=C/C1=CC=C(C=C1)OC,0.073
C/C=C/CCC=O,0.001
C[C@@]1(CC[C@@H](O1)C(C)(C)O)C=C,
C[C@@]12CC[C@@H](C1(C)C)CC2=O,
C[C@@]12CC[C@@H](C1)C(C2=O)(C)C,
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2,
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C,
C[C@@H](CCC=C(C)C)CC=O,
C[C@@H](CCC=C(C)C)CCO,
C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C,
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,
C[C@@H]1CCO[C@@H](C1)C=C(C)C,
C[C@@H]1S[C@@H](SS1)C,
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C,
C[C@H]1CC(=O)C[C@@H]2[C@@]1(C[C@H](CC2)C(C)C)C,
C[C@H]1CCC[C@]2([C@H]1CC[C@@H]3[C@@H]2CC[C@@H](C3)C(C)C)C,
C=CC(=O)O,5.25
C=CC(=O)OCCO,0.01
C=CC=O,0.11
C=CC1=CC=C(C=C1)O,7.56
C=CC1=CC=CC=C1,0.3
C=CC1=NC=CN=C1,1.165
C=CCCCCN=C=S,0.021
C=CCCCN=C=S,0.22
C=CCN=C=S,0.4
C=CCSCC=C,0.001
C=CCSSCC=C,0.0072
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O,3.5
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,2.1
C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,22
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,10
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,2.92
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-],4
C1=C(C=C(C(=C1Br)O)Br)Br,0.0295
C1=C(C=C(C(=C1Cl)Cl)Cl)Cl,0.4
C1=C(C=C(C(=C1Cl)N)Cl)Cl,0.05
C1=C(C=C(C(=C1Cl)O)Cl)Cl,0.62
C1=C(C=C(C=C1Cl)Cl)Cl,0.05
C1=C(C=C(C=C1Cl)Cl)O,0.25
C1=C(C=C(C=C1O)O)O,10
C1=CC(=C(C(=C1)Br)O)Br,0.0013
C1=CC(=C(C(=C1)Cl)C#N)Cl,0.2
C1=CC(=C(C(=C1)Cl)Cl)Cl,0.015
C1=CC(=C(C(=C1)Cl)Cl)O,0.03
C1=CC(=C(C(=C1)Cl)O)Cl,0.00775
C1=CC(=C(C(=C1)O)O)O,2
C1=CC(=C(C(=C1Cl)Cl)Cl)Cl,0.02
C1=CC(=C(C(=C1Cl)O)Cl)Cl,0.3
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,4
C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-],2.4
C1=CC(=C(C=C1Cl)[N+](=O)[O-])O,0.8
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O,0.5
C1=CC(=C(C=C1Cl)Cl)Cl,0.005
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,3.13
C1=CC(=C(C=C1N)Cl)Cl,0.003
C1=CC(=C(C=C1O)Cl)Cl,0.1
C1=CC(=CC(=C1)Br)O,0.05
C1=CC(=CC(=C1)Cl)Cl,0.095
C1=CC(=CC(=C1)Cl)N,1.11
C1=CC(=CC(=C1)Cl)O,0.125
C1=CC(=CC(=C1)F)O,2
C1=CC(=CC(=C1)O)[N+](=O)[O-],0.6
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,23
C1=CC(=CC=C1O)Br,0.16
C1=CC(=CC=C1O)F,2.3
C1=CC(=CC=C1O)I,0.5
C1=CC=C(C(=C1)[N+](=O)[O-])Cl,0.02
C1=CC=C(C(=C1)C=O)N,0.011
C1=CC=C(C(=C1)C=O)O,0.2045
C1=CC=C(C(=C1)Cl)Cl,0.15
C1=CC=C(C(=C1)N)Cl,0.003
C1=CC=C(C(=C1)O)I,0.001
C1=CC=C(C=C1)/C=C/C(=O)O,3.5
C1=CC=C(C=C1)/C=C/C=O,6
C1=CC=C(C=C1)/C=C\CO,24
C1=CC=C(C=C1)[N+](=O)[O-],0.2
C1=CC=C(C=C1)C2=CC=C(C=C2)O,0.7
C1=CC=C(C=C1)CC#N,25
C1=CC=C(C=C1)CC[N+](=O)[O-],26
C1=CC=C(C=C1)CCC#N,27
C1=CC=C(C=C1)CCN=C=S,28
C1=CC=C(C=C1)CCOC=O,0.27
C1=CC=C(C=C1)Cl,4.5
C1=CC=C(C=C1)CO,8.773
C1=CC=C(C=C1)N=C=S,29
C1=CC=C(C=C1)OC2=CC=CC(=C2)CCl,
C1=CC=C(C=C1)OC2=CC=CC=C2,0.2575
C1=CC=C(C=C1)OC2=NC=CN=C2,
C1=CC=C(C=C1)S,0.0255
C1=CC=C(C=C1)SC2=NC=CN=C2,0.4
C1=CC=C(C=C1)SSC2=CC=CC=C2,0.005
C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-],10
C1=CC=C2C(=C1)C=CC(=O)O2,0.05
C1=CC=C2C(=C1)C=CN2,0.22
C1=CC=C2C(=C1)C3=CC=CC=C3O2,0.06165
C1=CC=C2C(=C1)N=CS2,0.08
C1=CN(C=C1)CC2=CC=CO2,0.1
C1=CNC=C1,20
C1=COC(=C1)C=O,2.75
C1=COC(=C1)CC(=O)O,34.6
C1=COC(=C1)CCC(=O)O,15.6
C1=COC(=C1)CO,3.225
C1=CSC(=C1)S,0.0007
C1=CSC=C1,0.078
C1=CSC=N1,1.569
C1C=CC2=CC=CC=C21,0.001
C1CC(=O)C1,2.8
C1CC(C1)N,32.5
C1CC(C1)O,7
C1CC(CC=C1)C2=CC=CC=C2,0.01
C1CC=CC(C1)C2=CC=CC=C2,
C1CC=NC1,0.01215
C1CC1N,38.9
C1CC2=CC=CC=C2C1,0.01
C1CC2=CC=CC3=C2C1=CC=C3,0.08
C1CCC(=CC1)C2=CC=CC=C2,0.01
C1CCC(=O)CC1,14.4
C1CCC(C1)C2=C(C=CC(=C2)Cl)O,0.3
C1CCC(C1)N,190
C1CCC(C1)O,7.188
C1CCC(CC1)[N+](=O)[O-],0.15
C1CCC(CC1)CC(=O)O,19.1
C1CCC(CC1)N,28.5
C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O,0.15
C1CCC(CC1)O,0.4
C1CCC/C=C\CCCCCCCC(=O)CCC1,0.0031
C1CCC2=CC=CC=C2C1,0.018
C1CCC2C(C1)CCCC2O,0.01
C1CCC2CCCCC2C1,0.1
C1CCCC(=O)CC1,2.39
C1CCCC(=O)CCC1,7.8
C1CCCC(CC1)N,65.8
C1CCCC(CC1)O,7.15
C1CCCC(CCC1)O,14.5
C1CCCCC(=O)CCC1,0.289
C1CCCCC(=O)CCCC1,0.42
C1CCCCC(=O)OCCCCCOCCCC1,0.019
C1CCCCCC(=O)CCCC1,0.1
C1CCCCCC(=O)CCCCC1,0.33
C1CCCCCC(=O)OCCOC(=O)CCCCC1,50
C1CCCCCCC(=O)CCCCC1,0.31
C1CCCCCCC(=O)CCCCCC1,0.0278
C1CCCCCCCC(=O)CCCCCC1,0.015
C1CCCCCCCC(=O)CCCCCCC1,0.0073
C1CCCCCCCC(=O)OCCCCCCC1,51
C1CCCCCCCCC(=O)CCCCCCC1,0.0043
C1CCCCCCCCC(=O)CCCCCCCC1,0.023
C1CCCCCOCCCCOC(=O)CCCC1,52
C1CCN=CC1,53
C1CNC1,21.9
C1OC2=C(O1)C=C(C=C2)C=O,54
C1SCSS1,0.00766
CC(=C)[C@@H]1CCC(=CC1)CO,55
CC(=C)[C@H]1CC[C@@]2([C@H](C1)O2)C,
CC(=C)[C@H]1CCC(=CC1)C=O,0.03
CC(=C)C(=O)O,51
CC(=C)C(=O)OC,
CC(=C)C=C,0.005
CC(=C)C1CCC(=CC1)C=O,0.056
CC(=C)C1CCC2(C(C1)O2)C,
CC(=C)CC(=O)O,0.6
CC(=C)CCO,0.547125
CC(=CC/C=C(/C)\C=C)C,0.0445
CC(=CC/C=C(\C)/C=C)C,0.0445
CC(=CCC/C(=C/C=O)/C)C,
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C,0.555
CC(=CCC/C(=C/CCC(=C)C=C)/C)C,
CC(=CCC/C(=C/CCC(=O)C)/C)C,0.123
CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C,0.25
CC(=CCC/C(=C/COC(=O)C)/C)C,0.093
CC(=CCC/C(=C/COC=O)/C)C,0.2
CC(=CCC/C(=C\C=O)/C)C,59.25
CC(=CCC/C(=C\CO)/C)C,0.8675
CC(=CCC/C(=C\COC(=O)C)/C)C,2.646
CC(=CCC[C@@](C)(C=C)O)C,
CC(=CCCC(=O)C)C,0.3425
CC(=CCO)C,0.25
CC(=O)/C=C/[C@@]12[C@@](O1)(CCCC2(C)C)C,
CC(=O)C,308.75
CC(=O)C(C)(C)C,0.6
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C,
CC(=O)C1=CC=C(C=C1)O,5.5
CC(=O)C1=CC=CC=N1,0.019
CC(=O)C1=CSCCN1,0.00103
CC(=O)C1=NC=CS1,0.0065
CC(=O)C1=NCCCC1,0.0015
CC(=O)C1=NCCS1,0.00056
CC(=O)CC(C)(C)C,0.02405
CC(=O)CO,50
CC(=O)O,57.5
CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C,
CC(=O)OC(C)(C)C,0.53775
CC(=O)OC1CCCC1,0.021
CC(=O)OCC(C)(C)C,0.004
CC(=O)OCC1=CC=CC=C1,0.27
CC(=O)OCCC1=CC=CC=C1,0.01675
CC(C(=O)C)S,0.003
CC(C(=O)O)(Cl)Cl,23.2
CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,0.78
CC(C(C)(C)C)O,4.525
CC(C(C)O)O,100
CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,
CC(C)(C)C(=O)O,12.5
CC(C)(C)C(=O)OC,0.028
CC(C)(C)C=O,0.099
CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O,0.2
CC(C)(C)C1=C(C=CC(=C1)OC)O,3
CC(C)(C)C1=CC(=C(C=C1)O)Cl,0.3
CC(C)(C)C1=CC(=C(C=C1O)O)C(C)(C)C,0.3
CC(C)(C)C1=CC(=CC=C1)O,0.08
CC(C)(C)C1=CC=CC=C1,0.05
CC(C)(C)C1=CC=CC=C1O,0.05
CC(C)(C)C1CCCCC1=O,0.26
CC(C)(C)C1CCCCC1O,0.11
CC(C)(C)CC(=O)O,2.71
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,2.7
CC(C)(C)CO,1.66
CC(C)(C)O,
CC(C)(C=C)O,
CC(C)(C1=CC=C(C=C1)OP2OCC3(COP(OC3)OC4=CC=CC=C4)CO2)C5=CC=C(C=C5)OP6OCC7(COP(OC7)OC8=CC=CC=C8)CO6,0.00007
CC(C)(CCO)S,
CC(C)(CCOC=O)S,
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)N)O)O)C(=O)O,2.125
CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C,0.05
CC(C)C#N,0.204
CC(C)C(=O)C,1.2
CC(C)C(=O)C(C)C,0.24
CC(C)C(=O)OC,0.007
CC(C)C(=O)OC(C)C,0.043
CC(C)C(=O)OC/C=C(\C)/CCC=C(C)C,
CC(C)C(C)(C)O,0.456
CC(C)C(C)C(=O)O,6.95
CC(C)C(C)CO,
CC(C)C(C)O,
CC(C)C(C)OC(=O)C,0.006
CC(C)C=C1C2CC=CC=C2C(=O)O1,0.1
CC(C)C1=CC=C(C=C1)C=O,0.23
CC(C)C1=CC=CC=C1O,
CC(C)C1=NC=CN=C1,0.1
CC(C)C12CCC(=C)C1C2,
CC(C)CC(=O)C,0.64
CC(C)CC(=O)OC,0.0242
CC(C)CC(C(C)C)O,1.05
CC(C)CC(C)(C)CO,0.62
CC(C)CC(C)(C)O,3.25
CC(C)CC(C)CO,0.32
CC(C)CC(C)O,1.155
CC(C)CC(CC(C)C)O,1.3
CC(C)CC[N+](=O)[O-],0.15
CC(C)CC1=NC=CN=C1,0.4
CC(C)CC1=NC=CS1,0.01625
CC(C)CCC(=O)O,0.81
CC(C)CCC(C)(C)O,1.45
CC(C)CCC(C)O,0.49
CC(C)CCC=O,0.39
CC(C)CCC1=NC=CN=C1OC,0.000 0063
CC(C)CCCC(=O)C,0.01605
CC(C)CCCC(=O)O,15.8
CC(C)CCCC(C)O,0.2195
CC(C)CCCC1=NC=CN=C1OC,0.000 006
CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,
CC(C)CCCCO,
CC(C)CCCO,
CC(C)CCOC(=O)C(C)C,0.2585
CC(C)CCOC(=O)CC(C)C,0.02
CC(C)CCOC(=S)[S-].[K+],0.005
CC(C)CN=C=S,1.315
CC(C)COC(=O)C,0.44
CC(C)COC(=O)C(C)C,
CC(C)COC(=S)[S-].[K+],0.005
CC(C)N,
CC(C)OC(=O)C,4.4
CC(C)OC(=S)[S-].[K+],0.05
CC(C1=CC=CC=C1)O,0.7
CC(C1=CC=CC=C1)OC(=O)C,
CC(CC(C)(C)C)O,0.061
CC(CC(C)O)O,
CC(CC=O)SC,0.0025
CC(CCC(C)O)O,
CC(CCC=C(C)C)C=O,0.016
CC(CCC=C(C)C)CC=O,0.066
CC(CCC=C(C)C)CCO,0.531
CC(CCCC(C)(C)O)CCO,5
CC(CCl)Cl,0.12
CC(CCl)OC(C)CCl,0.3
CC(CCO)O,1.05
CC(Cl)(Cl)Cl,0.56
CC(CNCC(C)O)O,10
CC(CO)C=C,
CC(COC)O,4
CC(COCC(C)O)O,
CC(S)SC,
CC/C=C(\C)/C(=O)OCC,
CC/C=C(\C)/C=O,
CC/C=C/C=C/C(=O)C,
CC/C=C/C=C/C=O,
CC/C=C/C=O,
CC/C=C/CC/C=C/C=O,
CC/C=C/CCC=O,
CC/C=C/CCO,
CC/C=C/CCOC(=O)C,
CC/C=C/CO,
CC/C=C\C/C=C/C=C/C=O,
CC/C=C\C/C=C/CCO,
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,
CC/C=C\C/C=C\CCC=O,
CC/C=C\C/C=C\CCO,
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC,
CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)OC,
CC/C=C\C=C\C(=O)C,
CC/C=C\C=C\C=O,
CC/C=C\CC(C=C)O,
CC/C=C\CC=O,
CC/C=C\CCC(=O)C,
CC/C=C\CCCCCO,
CC/C=C\CCCCCOC(=O)C,
CC/C=C\CCCCO,
CC/C=C\CCOC(=O)C,
CC/C=C\CO,
CC[C@@H]1S[C@@H](SS1)CC,0.000 0323
CC[C@@H]1S[C@H](SS1)CC,0.000 0154
CC[C@H](C)C(=O)OC,0.0003
CC=CCN=C=S,0.38
CC1([C@@H]2CC[C@@H](C2)C1=C)C,
CC1([C@@H]2CCC(=C)[C@H]1C2)C,4.16
CC1([C@H]2CC[C@H](C2)C1=C)C,1.98
CC1([C@H]2CCC(=C)[C@@H]1C2)C,4.16
CC1(C2C1C3C(O3)(CC2)C)C,0.5
CC1(C2CC=C(C1C2)CO)C,
CC1(C2CCC(=C)C1CO2)C,
CC1(C2CCC(C2)(C1=O)C)C,0.82
CC1(C2CCC1(C(C2)O)C)C,
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],0.056
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C,0.0091
CC1=C(C(=CC=C1)C(C)(C)C)O,0.05
CC1=C(C(=CC=C1)C(C)C)O,1
CC1=C(C(=CC=C1)C)O,0.4
CC1=C(C(=CC=C1)O)C,0.5
CC1=C(C(CCC1)(C)C)C=O,0.005
CC1=C(C(CCC1)(C)C)CCC(=O)C,0.001
CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-],
CC1=C(C=C(C=C1)C(C)C)O,1.545
CC1=C(C=C(C=C1)O)C,1.2
CC1=C(C=CC(=C1)C(C)(C)C)O,0.4
CC1=C(C=CC(=C1)O)Cl,1.5025
CC1=C(C=CC(=C1)O)SC,0.2
CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-],0.525
CC1=C(C=CO1)SC,0.025
CC1=C(C=CO1)SSC,0.000007
CC1=C(OC(=N1)C)C,0.017
CC1=C(OC=C1)CC=C(C)C,0.14
CC1=C(SC(=N1)C)C,0.045
CC1=C(SC(=N1)CC(C)C)C,0.01
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-],
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-],
CC1=C[C@H]2[C@H](C2(C)C)CC1,
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