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 |
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