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 |