smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
CS(=O)C | -1.486189 |
c1(=O)[nH]c(=O)[nH]c(=O)[nH]1 | -3.826202 |
CCOC(=O)c1ccccc1 | 0.016962 |
C[C@H]1CC[C@@H](O1)C | 0.208854 |
CC(=O)c1ccncc1 | -1.043772 |
c1c(c(cc(c1Cl)Cl)Cl)Cl | 0.62995 |
CSSC | 0.499357 |
CCCCCBr | 0.96043 |
C1CCNCC1 | -0.374816 |
CC(C)CCC(C)(C)C | 1.767974 |
CCCC(C)(C)C | 1.754648 |
COc1cccc(c1)O | -1.054433 |
CCl | 0.840498 |
c1ccc2c(c1)CCC2 | 0.597968 |
CCc1ccccc1O | -0.5214 |
Cc1ccncc1 | -0.326843 |
CC(C)CCO | -0.19092 |
CC(C)OC(=O)C | 0.283479 |
C1CCCCC1 | 1.314897 |
Cc1cccc(c1O)C | -0.414794 |
C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O | -0.878532 |
C(=C(Cl)Cl)Cl | 0.869814 |
CC(=CCC/C(=C\CO)/C)C | -0.286866 |
c1ccc(cc1)c2cc(ccc2Cl)Cl | 0.331452 |
C1=CC(=O)C=CC1=O | -0.745274 |
C(CO[N+](=O)[O-])O | -1.193021 |
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | -0.638667 |
CI | 0.749882 |
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O | -0.542722 |
CC(C)(C)Cl | 1.277584 |
CCCc1ccccc1 | 0.845828 |
c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -0.118961 |
Cc1cc(cc(c1)O)C | -0.683975 |
CC(C)(/C=N\OC(=O)NC)SC | -1.635438 |
c1ccc(c(c1)O)Cl | -0.225567 |
c1cc(cnc1)Cl | -0.081649 |
c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl | 0.379425 |
CC(C)(C)Br | 1.210955 |
c1ccc2c(c1)Oc3cccc(c3O2)Cl | 0.048944 |
CCCC=C | 1.434829 |
CCC=O | 0.072931 |
c1ccc(cc1)OC=O | -0.03101 |
CCCCC(=O)O | -0.654658 |
C=CCO | -0.353495 |
CCOCCOC(=O)C | -0.42812 |
c1cc(ccc1Cl)Cl | 0.7179 |
C[C@@H]1CC[C@H](CC1=O)C(=C)C | -0.012354 |
CCCCCC=C | 1.429499 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl | 0.366099 |
COC(=O)C1CCCCC1 | 0.107578 |
CCCCOC(=O)C | 0.283479 |
CCCC(C)C | 1.656037 |
Cc1ccccc1 | 0.747217 |
CCC[C@H](C)CC | 1.709341 |
CCCCCc1ccccc1 | 0.925783 |
C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl | -0.140282 |
Cc1cc2ccccc2cc1C | 0.246166 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl | 0.192863 |
CCCl | 0.819176 |
C=CCCl | 0.835167 |
C1CCC(CC1)O | -0.468097 |
CCCC#N | 0.016962 |
CCCCCCCl | 0.987082 |
c1c(c(=O)[nH]c(=O)[nH]1)Cl | -3.740917 |
CCCCCOC(=O)C | 0.318126 |
C(CCl)OCCCl | -0.140282 |
CC(C)OC | 0.451384 |
c1cc(cc(c1)Cl)Cl | 0.725896 |
CCC#N | -0.036341 |
c1ccccc1 | 0.747217 |
CCSSCC | 0.549995 |
C=CCCC=C | 1.256263 |
CCCCO | -0.270875 |
Cc1cccc(c1)O | -0.476093 |
CSc1ccccc1 | 0.259492 |
CCCC(=O)O | -0.705297 |
C(Cl)Cl | 0.637945 |
CCCC(=O)C | 0.048944 |
CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] | 0.334117 |
CC(C)CC(=O)O | -0.636002 |
COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC | -2.408335 |
c1ccc(cc1)S | 0.307465 |
C1CCCC(CC1)O | -0.473427 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N | -1.552818 |
Cc1cccnc1 | -0.284201 |
Cc1ccccc1Cl | 0.683253 |
c1ccc2cc(ccc2c1)N | -1.003795 |
CCCC(=O)OCC | 0.323456 |
CCc1ccncc1 | -0.27354 |
CC#N | -0.047001 |
CC(C)C(=O)C(C)C | 0.256827 |
CCCCC(=O)OC | 0.3048 |
C(F)Cl | 0.781864 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] | 0.120904 |
c1c(cc(c(c1Cl)Cl)Cl)Cl | 0.555325 |
CC(=O)C1CC1 | -0.241558 |
CC(C)c1ccccc1 | 0.907127 |
c1ccc-2c(c1)Cc3c2cccc3 | 0.094252 |
CC1=CC(=O)[C@@H](CC1)C(C)C | -0.214907 |
c1ccc(c(c1)N)[N+](=O)[O-] | -0.977143 |