smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2 | -0.515989 |
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl | -2.237584 |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | -0.709905 |
CCN(CC)c1ccccc1 | 0.018462 |
Cc1cccc(C)c1C | -0.061942 |
C#C | 1.588709 |
c1ccccc1C(O)C(O)c2ccccc2 | 0.538725 |
CCOC=O | 1.522494 |
Nc1ccc(O)cc1 | 1.073176 |
Cc2c(N)c(=O)n(c1ccccc1)n2C | 1.156418 |
CC/C=C/C | 0.250216 |
O=N(=O)OCC(CON(=O)=O)ON(=O)=O | 0.401565 |
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C | -0.08086 |
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | -1.840293 |
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl | -1.991642 |
CCCC1CCCC1 | -0.790309 |
Cc1c2ccccc2c(C)c3ccccc13 | -1.655836 |
c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC) | 0.05961 |
O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 | -0.406261 |
CC(C)Cl | 0.784667 |
O=C1NC(=O)NC(=O)C1(CC)C(C)CCC | 0.321161 |
CC2(C)C1CCC(C)(C1)C2=O | 0.576562 |
O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3 | -0.184913 |
CCCCCCC=C | -0.648419 |
Cc1cccc2ccccc12 | -0.298425 |
CCCCOCCCC | 0.576562 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl | -2.057857 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O | -0.449774 |
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2 | -0.618149 |
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3 | 0.314539 |
COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 | -0.644636 |
CCCCC=O | 1.049528 |
CCCCCBr | -0.005186 |
Clc1cccc(Br)c1 | -0.066671 |
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23 | -0.323965 |
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl | -1.26895 |
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | -2.247044 |
CNC(=O)C=C(C)OP(=O)(OC)OC | 1.759449 |
CC(C)(C)c1ccccc1 | -0.279506 |
CCCC(C)O | 1.314389 |
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 | -0.057212 |
CCC1(C(=O)NCNC1=O)c2ccccc2 | 0.202919 |
Cc1c(cccc1N(=O)=O)N(=O)=O | 0.032651 |
CN(=O)=O | 1.57452 |
C1CCc2ccccc2C1 | -0.615312 |
CC(C)C | 0.245486 |
CC1CCCC1 | -0.109238 |
CCCC(C)C | -0.317343 |
Brc1cccc(Br)c1 | -0.22275 |
Cc1cccc(C)n1 | 1.664383 |
c3ccc2nc1ccccc1cc2c3 | -0.284236 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | -1.547054 |
Oc1c(Cl)cc(Cl)c(Cl)c1Cl | -0.014645 |
Clc1cc(Cl)cc(Cl)c1 | -0.667338 |
CC1(C)C2CCC1(C)C(O)C2 | 0.354268 |
CCCCCl | 0.491428 |
CCCCOC(=O)c1ccc(N)cc1 | -0.006132 |
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 | -1.388611 |
Nc2nc1[nH]cnc1c(=O)[nH]2 | -0.243088 |
CCC(C)C | -0.052482 |
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C | -1.225437 |
C1CCC2CCCCC2C1 | -1.003144 |
Ic1cccc2ccccc12 | -0.700445 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | -0.847065 |
CCC1(C(C)C)C(=O)NC(=O)NC1=O | 0.406294 |
ClC(Cl)(Cl)Cl | 0.358998 |
CCCCCCCCCCCCO | -0.818687 |
CCC(C)C(C)C | -0.572745 |
O=C(Nc1ccccc1)Nc2ccccc2 | -0.038293 |
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34 | -0.482881 |
CCCCc1c(C)nc(nc1O)N(C)C | 0.392105 |
COC(=O)c1ccccc1 | 0.576562 |
COC(=O)c1ccccc1C(=O)OC | 0.666426 |
CBr | 1.077906 |
ON=Cc1ccc(o1)N(=O)=O | 0.415754 |
Oc2ccc1ncccc1c2 | 0.429943 |
c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67 | -2.962168 |
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -0.946861 |
CCCCCCCCCCCCCCCCO | -1.859212 |
c1ccccc1n2ncc(N)c(Br)c2(=O) | -0.027415 |
Clc1cccc(Cl)c1Cl | -0.440314 |
Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl | -2.171369 |
COC(C)(C)C | 1.338037 |
CC(C)c1ccc(NC(=O)N(C)C)cc1 | -0.220858 |
c1ccccc1SC | 0.321161 |
CCBr | 0.936016 |
O=C1NC(=O)NC(=O)C1(CC)CC=C | 0.688182 |
CCCCCCCCC(=O)C | -0.109238 |
CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C | -1.242464 |
CON(C)C(=O)Nc1ccc(Cl)cc1 | 0.236027 |
CCCSCCC | 0.231297 |
CCOC(=O)CC | 1.139391 |
c1ccc2ncccc2c1 | 0.836693 |
CC(C)CC(C)O | 1.073176 |
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | -0.710378 |
Cc1ccc(cc1N(=O)=O)N(=O)=O | 0.117785 |
CC(C)c1ccc(C)cc1O | 0.401565 |
Brc1cc(Br)c(Br)cc1Br | -1.849752 |
CC/C=C\C | 0.250216 |
Cc1ncc(N(=O)=O)n1CCO | 0.87453 |