smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
COc2c1occc1cc3ccc(=O)oc23 | -0.281398 |
c1(OC)ccc(CC=C)cc1 | 0.070489 |
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O | -0.083698 |
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 | -0.459233 |
CCc1ccccc1CC | -0.099779 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | -0.856524 |
COc1cc(CC=C)ccc1O | 0.713722 |
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 | -0.393018 |
Nc3ccc2cc1ccccc1cc2c3 | -0.993684 |
CCCCCC=O | 0.836693 |
COC(=O)c1ccc(O)cc1 | 0.58744 |
COc1nc(NC(C)C)nc(NC(C)C)n1 | 0.27954 |
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O | -0.791728 |
CC(C)c1ccc(C)cc1 | -0.331532 |
C=CCS(=O)SCC=C | 1.058987 |
Clc1ccccc1 | 0.32589 |
Cc1ccccc1 | 0.406294 |
Clc1ccc(cc1)c2ccccc2Cl | -1.04571 |
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | -0.353762 |
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 | -0.40768 |
CCCC(=O)CCC | 0.836693 |
CCCCCCCl | -0.024104 |
Cc1cccc(c1)N(=O)=O | 0.297512 |
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 | -2.712442 |
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C | 0.276702 |
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O | -0.293695 |
Oc1ccccc1O | 1.744787 |
CCOP(=O)(OCC)OCC | 1.654924 |
CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 | -1.083548 |
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl | -2.336907 |
CCNc1ccccc1 | 0.647507 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | 0.260621 |
C1c2ccccc2c3cc4ccccc4cc13 | -2.351096 |
CCCCCCCO | 0.595481 |
CCNc1nc(Cl)nc(NCC)n1 | -0.700445 |
CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO | -0.170724 |
Clc1ccc(Cl)c(Cl)c1Cl | -0.709905 |
O(c1ccccc1)c2ccccc2 | -0.421396 |
CC(C)(C)Cc1ccccc1 | -0.511259 |
CC(C)CCO | 1.210336 |
Brc1ccc(Br)cc1 | -0.473422 |
COP(=O)(NC(C)=O)SC | 1.70695 |
CCNc1nc(NC(C)(C)C)nc(OC)n1 | -0.080387 |
CCCBr | 0.633318 |
Oc1ccc(Cl)cc1 | 1.120473 |
C(Cc1ccccc1)c2ccccc2 | -0.733553 |
CCCCCC(O)CC | 0.515076 |
O=C1NC(=O)NC(=O)C1(C)C | 0.627642 |
CC(C)O | 1.654924 |
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl | 0.581292 |
Nc1ccc(cc1)c2ccc(N)cc2 | 0.174541 |
CCCCOC(=O)c1ccccc1C(=O)OCCCC | -0.629501 |
Nc1ccccc1 | 1.257633 |
Nc1ccccc1O | 1.111013 |
CCCCC(C)O | 1.030609 |
ClC=C | 0.623859 |
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 | -0.712743 |
Cc2cnc1cncnc1n2 | 1.047636 |
OCc1ccccc1 | 1.262362 |
c1ccsc1 | 0.822504 |
CCCCc1c(C)nc(NCC)[nH]c1=O | 0.019408 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2 | -2.018601 |
Cc1cccc(O)c1 | 1.129932 |
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O | -0.203358 |
CCCCCCCCCO | 0.027922 |
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C | -0.27856 |
CC(C)CBr | 0.302242 |
Cc1ccnc(C)c1 | 1.631276 |
CCCCC(O)CC | 0.756289 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | -1.051859 |
CCCCSP(=O)(SCCCC)SCCCC | -0.979495 |
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | -0.804498 |
OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O | 1.825192 |
Cc1cc2c3ccccc3ccc2c4ccccc14 | -1.655836 |
Sc1nccc(=O)[nH]1 | 0.376498 |
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F | -0.246398 |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | -0.572745 |
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O | 0.084678 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl | -1.627458 |
Clc1ccc2ccccc2c1 | -0.50653 |
CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | -0.64369 |
C2c1ccccc1N(CCF)C(=O)c3ccccc23 | -0.818214 |
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | -4.034854 |
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | -0.449774 |
O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -1.528609 |
CC(Cl)(Cl)Cl | 0.505617 |
c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 | -1.102466 |
C=CCCC=C | 0.184 |
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3 | -1.800564 |
O=C1CCCCC1 | 1.167769 |
CCC(CC)CO | 0.898179 |
COc1ccc(NC(=O)N(C)C)cc1Cl | 0.238864 |
ClC(=C(Cl)Cl)Cl | 0.250216 |
CCCCBr | 0.33062 |
CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O | -1.026792 |
CCc1ccccc1C | -0.066671 |
Oc1c(Cl)cccc1Cl | 0.60494 |
Nc1ccccc1Cl | 0.732641 |
Cc1cc(C)c(C)c(C)c1C | -0.440314 |
O=C2NC(=O)C1(CC1)C(=O)N2 | 0.559535 |