smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| -0.361212
|
CC(C)(C)O
| -0.168775
|
CCC(=O)OC
| 0.226364
|
CC(C)(C)Cl
| 1.257829
|
CCCC(C)=O
| 0.074979
|
CCCCCCCCO
| -0.071273
|
CCCCOC[C@H](C)O
| -0.49207
|
FC(F)O[C@H](Cl)C(F)(F)F
| 1.003811
|
COc1cccc(N)c1
| -0.89234
|
BrCc1ccccc1
| 0.367484
|
CC[C@H](C)n1c(=O)[nH]c(C)c(Br)c1=O
| -1.518403
|
CCCCN(CC)C(=O)SCCC
| 0.044189
|
CN(C)CCC=C1c2ccccc2CCc2ccccc21
| -0.928262
|
Cc1ccc(C)c(O)c1
| -0.538255
|
O=[N+]([O-])c1ccc(O)cc1
| -1.751894
|
C=C
| 1.306579
|
Cn1c(=O)c2c(ncn2C)n(C)c1=O
| -2.265061
|
Nc1ccccc1
| -0.43049
|
O=[N+]([O-])C(Cl)(Cl)Cl
| 0.606107
|
CCCCCN
| -0.071273
|
OC1CCCCCC1
| -0.427924
|
COC(C)(OC)OC
| -0.155946
|
CCCCC(=O)O
| -0.602401
|
CCCCCC(=O)O
| -0.61523
|
CCc1ccccc1O
| -0.474109
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
| 0.813939
|
CCCCCCCCCC
| 1.788956
|
CF
| 0.921704
|
C#CCCCC
| 1.052562
|
CC(=O)N1CCCC1
| -1.536364
|
CC1CCCC1
| 1.38612
|
Cc1c[nH]c2ccccc12
| -0.530557
|
CCCSCCC
| 0.649726
|
CCCCCOC(C)=O
| 0.334129
|
CC(C)=O
| 0.003136
|
Oc1ccc2ccccc2c1
| -1.102738
|
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
| -1.980253
|
C/C=C\CC
| 1.314277
|
C=CCCCCCCC
| 1.506714
|
CCCN
| -0.148248
|
CC(C)Cc1ccccc1
| 1.019206
|
CCCC(=O)OCC
| 0.33926
|
Ic1ccccc1
| 0.531698
|
CCCCCCO
| -0.150814
|
C1CCNCC1
| -0.332988
|
CC(=O)c1ccc(C)cc1
| -0.227789
|
CCCCC=O
| 0.200705
|
Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl
| 0.393143
|
CC(C)OC=O
| 0.459854
|
Cc1cccc(C)c1N
| -0.358647
|
COCCN
| -0.702468
|
CCOC
| 0.439328
|
CCCCNCCCC
| 0.146823
|
COC(C)C
| 0.46242
|
CC(=O)OCCOC(C)=O
| -0.648586
|
CCC[C@H](C)CC
| 1.673494
|
Cc1ccc(O)c(C)c1
| -0.563913
|
Cc1cc(C)cc(C)c1
| 0.747228
|
C1COCCO1
| -0.320159
|
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
| -0.291935
|
Cc1cc(C)c2ccccc2c1
| 0.344392
|
Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
| 0.213534
|
CCOC(=O)c1ccc(O)cc1
| -1.382414
|
O=COc1ccccc1
| -0.001996
|
CC1CCC(C)CC1
| 1.519544
|
CC(=O)OCCC(C)C
| 0.411104
|
COP(=S)(OC)SCn1nnc2ccccc2c1=O
| -1.595378
|
CC(C)CC(C)(C)C
| 1.719679
|
CC(C)OC(C)C
| 0.842164
|
CC(C)I
| 0.860124
|
CC(C)C(=O)C(C)C
| 0.275114
|
ClCc1ccccc1
| 0.482947
|
FC(F)(F)Br
| 1.437437
|
CCCCCCCC(C)=O
| 0.33926
|
Clc1cccc(Cl)c1Cl
| 0.659989
|
COc1ccccc1
| 0.349524
|
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]([C@H](Cl)C[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl
| 0.095506
|
CC(C)CO[N+](=O)[O-]
| 0.495776
|
c1ccsc1
| 0.618936
|
COc1c(Cl)ccc(Cl)c1C(=O)O
| -1.551759
|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
| -0.587006
|
CCCCI
| 0.914007
|
Cc1cccc(C)c1C
| 0.667687
|
CCC[N+](=O)[O-]
| 0.121164
|
COS(=O)(=O)OC
| -0.330422
|
Cc1ccccc1C
| 0.747228
|
CCCCCCCN
| 0.005702
|
CCC(=O)CC
| 0.103204
|
Cc1cccc2ccccc12
| 0.352089
|
CC1CCCCC1
| 1.414344
|
C1=CCCCC1
| 1.014074
|
C=CCCCCC
| 1.404081
|
C=Cc1ccccc1
| 0.659989
|
CCC(O)CC
| -0.137985
|
FC(F)(F)[C@H](Cl)Br
| 0.949929
|
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
| -0.315027
|
Oc1ccccc1I
| -0.612664
|
C1COCCN1
| -0.86155
|
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
| 0.077545
|
C[N+](=O)[O-]
| -0.053312
|
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