smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
Clc1cc(Cl)cc(Cl)c1 | 0.778018 |
Cc1ccncc1 | -0.286803 |
CN(CC(F)(F)F)c1ccccc1 | 0.485513 |
C/C=C/C=O | -0.104629 |
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O | -0.494636 |
O=[N+]([O-])OCCCO[N+](=O)[O-] | -0.253447 |
Cc1ccc(O)cc1 | -0.594703 |
COC(=O)C(C)(C)C | 0.362353 |
O=C1CCCCC1 | -0.281671 |
CC(C)C(C)C | 1.578558 |
FC(F)[C@@H](F)Oc1ccccc1 | 0.64716 |
ClCCBr | 0.477815 |
COc1ccccc1OC | -0.389437 |
CCCCCCBr | 1.024338 |
CCCc1ccc(O)c(OC)c1 | -0.371476 |
CCC#N | -0.007127 |
CCCCCCCCCCO | 0.044189 |
C[C@H](Cl)CCl | 0.652292 |
COc1c(Cl)cc(Cl)c(OC)c1O | -0.674244 |
C[C@@H](O)C(F)(F)F | -0.099497 |
CCCCCCCl | 0.978153 |
CCCC=O | 0.162218 |
COC(=O)CC#N | -0.746087 |
Cc1ccc(C)c(C)c1 | 0.757491 |
CCOC(=O)CC | 0.290509 |
CCCCCCc1ccccc1 | 0.967889 |
Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)c(Cl)c1O2 | -0.007127 |
CCc1ccccn1 | -0.132853 |
C=C(C)c1ccccc1 | 0.659989 |
C | 1.491319 |
CCCOC(=O)CC | 0.352089 |
COC(CC#N)(OC)OC | -0.663981 |
Cc1cccnc1 | -0.24575 |
CC(=O)CC(C)C | 0.195574 |
CCCCC#N | 0.074979 |
COC(=O)c1ccc(OC)cc1 | -0.389437 |
O=C1C=CC(=O)C=C1 | -0.689639 |
CCCCCCCCBr | 1.111576 |
CC(C)Cc1cnccn1 | -0.315027 |
CS(=O)(=O)Cl | -0.271408 |
CCCC(=O)CCC | 0.228929 |
CCCC(C)(C)C | 1.717113 |
CN(C)C=O | -1.025763 |
Oc1ccc(Cl)c(Cl)c1 | -0.89234 |
Clc1cc(Cl)c(Cl)c(Cl)c1 | 0.562488 |
C=CCl | 0.826769 |
Oc1ccccc1F | -0.379173 |
O=C1c2ccccc2C(=O)c2c(NCCO)cccc21 | -2.667897 |
O=c1[nH]cc(Br)c(=O)[nH]1 | -3.683967 |
CCCCCl | 0.937099 |
CC | 1.4477 |
COc1cccc(OC)c1O | -0.807667 |
FC(F)Cl | 0.849861 |
Clc1ccccn1 | -0.148248 |
CCCCCCCC | 1.717113 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | -1.641563 |
c1ccc(Oc2ccccc2)cc1 | 0.241759 |
CC#N | -0.017391 |
c1cc2ccc3cccc4ccc(c1)c2c34 | -0.181604 |
CC(=O)CO[N+](=O)[O-] | -0.558782 |
Cc1cccc(Nc2ccccc2C(=O)O)c1C | -0.761482 |
C=CC(=C)C | 1.152629 |
CCCCCCCO | -0.102063 |
Fc1ccccc1 | 0.772886 |
c1ccc2cc3ccccc3cc2c1 | -0.035351 |
CCC | 1.491319 |
CCCC | 1.516978 |
CI | 0.749794 |
CC(C)CO | -0.176472 |
c1ccc2c(c1)ccc1ccccc12 | -0.017391 |
OCCO | -1.408072 |
CC(=O)C1CCCCC1 | -0.022522 |
ClCCl | 0.642029 |
c1cc2c3c(cccc3c1)CC2 | 0.169915 |
CN1CCOCC1 | -0.643454 |
CC1=CC(=O)CC(C)(C)C1 | -0.350949 |
COC(=O)C1CC1 | -0.073839 |
Cc1cncc(C)c1 | -0.263711 |
ClC(Cl)C(Cl)Cl | 0.37005 |
C=CCCCCCC | 1.470793 |
CCCCOCCO | -0.625493 |
N | -0.12259 |
COC(C)=O | 0.175047 |
Clc1cccc2c1Oc1ccccc1O2 | 0.074979 |
Clc1ccc(Cl)cc1 | 0.719004 |
C#CCCC | 0.980719 |
Nc1cccc([N+](=O)[O-])c1 | -1.290044 |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | -5.082346 |
COC(F)(F)C(Cl)Cl | 0.690779 |
c1c[nH]cn1 | -1.492745 |
Clc1ccc2c(c1)Oc1ccc(Cl)cc1O2 | 0.036492 |
CCOP(=S)(OCC)SCSCC | -0.143116 |
CS(C)(=O)=O | -1.608207 |
CCN(CC)CC | 0.151954 |
CCOC(OCC)Oc1ccccc1 | -0.363778 |
c1ccc(Cn2ccnc2)cc1 | -0.979578 |
CC(C)COC(=O)C(C)C | 0.544527 |
ClC=C(Cl)Cl | 0.865256 |
c1ccc2ccccc2c1 | 0.362353 |
Cc1cccc(O)c1C | -0.602401 |