smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
CCCCc1ccccc1 | -0.468692 |
CCCCCCCC(=O)C | 0.231297 |
CCCN(=O)=O | 1.073176 |
Cc1ccc2cc(C)ccc2c1 | -0.861254 |
Cc1ccc(C)c(C)c1 | -0.113968 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | -0.139508 |
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C | -1.026792 |
CC(=O)Nc1ccc(F)cc1 | 0.60967 |
Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl | -2.062587 |
Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O | 0.529265 |
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O | -1.078818 |
CC(C)Cc1ccccc1 | -0.49707 |
Cc1cccc(C)c1O | 0.841423 |
c1ccc2c(c1)ccc3ccccc32 | -1.036251 |
CCCCCCCCCCCCCCCCCCCCCCCCCC | -2.490148 |
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 0.49805 |
CCCCOCCO | 1.252903 |
CCCC(C)(COC(N)=O)COC(N)=O | 0.5969 |
Clc1ccc(cc1)c2ccc(Cl)cc2 | -1.651107 |
c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1 | -1.215978 |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 | -1.023481 |
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl | -0.875443 |
CN(C)C(=O)NC1CC2CC1C3CCCC23 | -0.048226 |
C(c1ccccc1)c2ccccc2 | -0.478152 |
CCCOCCC | 0.685344 |
c1ccc2cnccc2c1 | 0.765748 |
CN(C)C(=O)NC1CCCCCCC1 | 0.402511 |
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | 0.143325 |
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O | -0.132887 |
CC(C)CCOC=O | 0.732641 |
CCCCCCO | 0.865071 |
CC(=O)C(C)(C)C | 1.111013 |
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | -2.043668 |
Cc1cccc2c1ccc3ccccc32 | -1.315301 |
CCCCC=C | -0.076131 |
OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O | 1.049528 |
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 | -1.498339 |
c2ccc1ocnc1c2 | 0.902908 |
Clc1ccc(I)cc1 | -0.454503 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | -0.63896 |
CCN2c1ccccc1N(C)C(=O)c3cccnc23 | -0.120589 |
Cc1cccc(N)c1 | 1.049528 |
Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1 | -1.390975 |
O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 | -0.407207 |
CSc1nc(nc(n1)N(C)C)N(C)C | 0.185892 |
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl | -1.764618 |
ClCCBr | 0.827234 |
CCCOCC | 1.139391 |
Cc1ccc(cc1)S(=O)(=O)N | 0.628588 |
CC(C)CC(=O)C | 1.101554 |
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 | -0.515989 |
O2c1ccccc1N(C)C(=O)c3cccnc23 | -0.285182 |
CCCCCCCCCCCCCCCO | -1.551784 |
CCOc1ccc(NC(N)=O)cc1 | 0.425213 |
O=C1NC(=O)NC(=O)C1(CC=C)CC=C | 0.469199 |
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -1.047602 |
CCC(C)(C)CC | -0.549096 |
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl | -1.428813 |
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43 | -2.270692 |
NC(=O)c1cccnc1 | 1.740058 |
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | -1.253815 |
Cc1c[nH]c2ccccc12 | 0.306972 |
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -1.000306 |
CCCOC | 1.267092 |
CCS | 1.167769 |
Fc1cccc(Br)c1 | 0.18873 |
COC=O | 1.725869 |
CC1=CCC(CC1)C(C)=C | -0.563285 |
CC(C)CO | 1.498845 |
CCCc1ccccc1 | -0.142346 |
CCCI | 0.368457 |
CCCCC(CC)CO | 0.453591 |
CCCCI | 0.05157 |
CCCC=C | 0.184 |
CCC1CCCCC1 | -0.558556 |
O=C1NC(=O)C(=O)C(=O)N1 | 0.860341 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O | -0.988955 |
CCNc1nc(NC(C)C)nc(OC)n1 | 0.465888 |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C | -1.003144 |
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 | -0.650784 |
CCCCCCCCC=C | -1.154493 |
CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O | -0.389707 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | -0.530178 |
BrC(Br)Br | 0.548184 |
O=C1CCC(=O)N1 | 1.593438 |
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O | 1.257633 |
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54 | -2.440959 |
Fc1ccc(F)cc1 | 0.519806 |
Clc1ccccc1I | -0.22275 |
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 | -0.473422 |
Cc1cc(=O)[nH]c(=S)[nH]1 | 0.299404 |
Clc2ccc1oc(=O)[nH]c1c2 | 0.112583 |
Cn1c(=O)n(C)c2nc[nH]c2c1=O | 0.794126 |
Nc1ccc(cc1)S(N)(=O)=O | 0.817775 |
c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) | -1.116655 |
CCCCCCCCCC(C)O | 0.061029 |
C1OC1c2ccccc2 | 0.694803 |
c1ccc2c(c1)c3cccc4cccc2c34 | -1.386246 |
CC=C | 0.940746 |
Oc1cc(Cl)c(Cl)c(Cl)c1Cl | -0.038293 |