smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
| -0.63896
|
CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
| -0.49707
|
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
| -2.667983
|
Cc1cc(C)c(O)c(C)c1
| 0.481969
|
OCC(O)C(O)C(O)C(O)CO
| 1.479927
|
OCC(O)C(O)CO
| 1.782625
|
O=C1NCCN1c2ncc(s2)N(=O)=O
| -0.071401
|
CC(C)COC(=O)C
| 0.87926
|
CCNc1nc(NC(C)(C)C)nc(SC)n1
| -0.440314
|
Clc1ccccc1c2ccccc2
| -0.695716
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
| -0.53207
|
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
| -0.132887
|
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
| -0.657879
|
C1Cc2ccccc2C1
| 0.013733
|
Cc1cc(C)c2ccccc2c1
| -0.577474
|
Oc1cccc2ncccc12
| 0.250216
|
COc1ccc(Cl)cc1
| 0.136704
|
C=Cc1ccccc1
| 0.117785
|
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
| -0.200521
|
Oc1ccccc1Cl
| 0.950205
|
CCCCCCCCBr
| -0.941658
|
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
| -0.052482
|
Oc1ccc(O)cc1
| 1.371144
|
Nc1c(C)c[nH]c(=O)n1
| 0.761965
|
CCCCCCCC=C
| -0.936928
|
O=C1c2ccccc2C(=O)c3ccccc13
| -1.003144
|
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
| -2.333596
|
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO
| -0.586934
|
CC(C)C(C)(C)C
| -0.610582
|
BrCBr
| 0.898179
|
COc1ccccc1O
| 0.524536
|
Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
| -2.615957
|
Cc1ccccc1n3c(C)nc2ccccc2c3=O
| 0.068124
|
Clc1cc(Cl)c(Cl)c(Cl)c1
| -0.738283
|
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
| -0.77612
|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
| -1.168682
|
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
| -0.336262
|
COC(=O)c1cccnc1
| 1.233984
|
Cn1ccc(=O)[nH]c1=O
| 1.069865
|
CNN
| 2.085323
|
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -2.880818
|
Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O
| -0.006605
|
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
| 0.337241
|
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
| -2.011034
|
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl
| -1.958534
|
CCCC(C)(C)C
| -0.610582
|
Clc1cccc2ccccc12
| -0.407207
|
CCOC=C
| 1.049528
|
CC#C
| 1.257633
|
Cc1cccc(C)c1
| 0.117785
|
Nc2cccc3nc1ccccc1cc23
| -0.544367
|
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
| -0.77139
|
Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
| -0.650784
|
CCCCCCC
| -0.690986
|
Fc1cccc(F)c1
| 0.505617
|
c1(O)cc(O)ccc1CCCCCC
| 0.226567
|
CNC(=O)ON=C(SC)C(=O)N(C)C
| 1.501683
|
CC(C)=CCCC(O)(C)C=C
| 0.510347
|
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
| 0.225148
|
O=c1[nH]cnc2nc[nH]c12
| 0.365619
|
CCCCCCCC(=O)OCC
| -0.151805
|
c1ccc2c(c1)ccc3c4ccccc4ccc23
| -2.359136
|
C1OC(O)C(O)C(O)C1O
| 1.636005
|
Clc1cccc(I)c1
| -0.22748
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
| -2.340218
|
Cc1ccccc1Br
| 0.396835
|
c1cncnc1
| 1.971811
|
CC=C(C)C
| 0.240756
|
CC1CCCO1
| 1.503575
|
CC(=C)C=C
| 0.491428
|
c1nccc(C(=O)NN)c1
| 1.455805
|
OCCOc1ccccc1
| 1.120473
|
CCSCCSP(=S)(OC)OC
| -0.010388
|
ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
| -1.035778
|
CC(C)=CCCC(C)=CC(=O)
| 0.477239
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
| -0.284236
|
ClCCCCl
| 0.685344
|
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23
| -0.985644
|
O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
| -0.869294
|
CN(C)c1ccccc1
| 0.543454
|
O=N(=O)c1c(Cl)c(Cl)ccc1
| -0.194372
|
CC(C)CC(C)(C)C
| -0.790309
|
CCCOC(=O)c1ccc(N)cc1
| 0.291837
|
Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl
| -1.655836
|
c1ccncc1
| 1.811003
|
CCc1cccc(CC)c1N(COC)C(=O)CCl
| -0.09032
|
CC1(C)CON(Cc2ccccc2Cl)C1=O
| 0.345755
|
CCCC(C)(C)CO
| 0.732641
|
CCOC(=O)c1ccccc1
| 0.354268
|
O=C1NC(=O)NC(=O)C1(C)CC=C
| 0.902908
|
O=C1NC(=O)C(=O)N1
| 1.262362
|
Clc1ccc(cc1)c2cc(Cl)ccc2Cl
| -1.504487
|
CCCCS
| 0.420483
|
Cc1ccc(N)cc1
| 0.87926
|
COc1cccc(Cl)c1
| 0.136704
|
Oc1cccc(c1)N(=O)=O
| 0.973853
|
CCCCCCCC(C)O
| 0.155623
|
CSSC
| 0.770478
|
CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C
| -0.221804
|
CC(O)C(C)(C)C
| 1.15831
|
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