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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