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 |