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
|
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