smiles
stringlengths 11
267
| CMPD_CHEMBLID
stringlengths 7
13
| exp
float64 -1.5
4.5
|
|---|---|---|
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | CHEMBL645 | 0.1 |
Cc1ccc(NC(=N)N)cc1C | CHEMBL443320 | -1.34 |
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1 | CHEMBL322122 | -0.15 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F | CHEMBL74582 | 3.07 |
CC(C)NCC(O)COc1ccccc1OCC=C | CHEMBL546 | 0.2 |
Cc1ccc(O)c(O)c1 | CHEMBL158766 | 1.37 |
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | CHEMBL129529 | 1.93 |
CCC(CCNC)Oc1cc(Cl)ccc1C#N | CHEMBL1789148 | 0.38 |
CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl | CHEMBL1241590 | 0.44 |
CCN(CC)CCOC(=O)c1ccc(N)cc1 | CHEMBL569 | 0 |
CC(N)C(=O)Nc1c(C)cccc1C | CHEMBL1762 | -0.15 |
NC(=N)SCc1ccc(Cl)c(Cl)c1 | CHEMBL1229059 | 1.28 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 | CHEMBL640 | -0.92 |
CN[C@@H](C)[C@H](O)c1ccccc1 | CHEMBL211456 | -1.15 |
COC(=O)COc1ccc(O)cc1 | CHEMBL47406 | 0.92 |
CCN(CC)C(C)C(=O)c1ccccc1 | CHEMBL1194666 | 1.18 |
CC(C)NCC(O)COc1ccccc1CC=C | CHEMBL266195 | 0.99 |
OC(=O)c1ccccc1O | CHEMBL424 | -1.36 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | CHEMBL782 | 0.44 |
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C | CHEMBL167151 | 1.3 |
CCOc1ccc(NC(=O)C)cc1 | CHEMBL16073 | 1.5 |
COc1ccc(NC(=O)C=C)cc1 | CHEMBL2089383 | 1.68 |
NC(=O)c1ccc(Br)cc1 | CHEMBL339059 | 1.75 |
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl | CHEMBL515 | 1.47 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N | CHEMBL17 | 0.92 |
OB(O)c1ccccc1C=O | CHEMBL139725 | 0.83 |
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C | CHEMBL191413 | 0.51 |
CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C | CHEMBL133996 | -0.01 |
NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] | CHEMBL1437065 | 0.81 |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O | CHEMBL1222330 | -1.1 |
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O | CHEMBL429405 | 0.39 |
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | CHEMBL457 | 0.72 |
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] | CHEMBL130 | 1.15 |
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O | CHEMBL1201236 | -0.7 |
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1 | CHEMBL533 | 1.2 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | CHEMBL498 | -0.33 |
COc1ccccc1OCC(O)CO | CHEMBL980 | 0.24 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | CHEMBL894 | 2.12 |
CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C | CHEMBL2172782 | 0.78 |
CCOC(=O)c1ccc(N)cc1 | CHEMBL278172 | 1.83 |
NC(=N)Nc1ccc(Cl)c(Cl)c1 | CHEMBL40999 | -0.31 |
CC(Cc1ccccc1)N(C)CC#C | CHEMBL8663 | 2.16 |
NC(=O)c1ccccc1O | CHEMBL27577 | 1.09 |
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 | CHEMBL87563 | 2.41 |
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-] | CHEMBL806 | 3.46 |
NC(=O)Cc1ccccc1 | CHEMBL347645 | 0.3 |
COc1ccccc1OCC(O)COC(=O)N | CHEMBL1201117 | 0.36 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1 | CHEMBL168073 | 2.63 |
C[C@@H](N)COc1c(C)cccc1C | CHEMBL147507 | 0.6 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F | CHEMBL73048 | 2.08 |
CC(=O)Nc1ccc(O)cc1 | CHEMBL112 | 0.25 |
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | CHEMBL86 | 0.34 |
CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C | CHEMBL84158 | -0.9 |
CC(=N)NCc1ccccc1 | CHEMBL1186433 | -0.28 |
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O | CHEMBL897 | 0.03 |
COc1ccc(OC)c(c1)C(O)CNC(=O)CN | CHEMBL1201212 | -0.71 |
CC(N)COc1c(C)cccc1C | CHEMBL558 | 0.62 |
CC(=O)Nc1ccccc1C | CHEMBL1568309 | 1 |
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | CHEMBL399510 | 0.54 |
Cc1ccc(NC(=O)C=C)cc1 | CHEMBL2086478 | 2.25 |
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | CHEMBL456 | 0.02 |
C[C@H](N)COc1c(C)cccc1C | CHEMBL146855 | 0.6 |
CCCCNc1ccc(cc1)C(=O)OCCN(C)C | CHEMBL698 | 2.11 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F | CHEMBL306835 | 2.1 |
Oc1cc(Cl)cc(Cl)c1 | CHEMBL314566 | 3.58 |
CN(C(=O)C)c1ccccc1 | CHEMBL481312 | 1.1 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 | CHEMBL74399 | 3.66 |
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F | CHEMBL1621884 | 1.55 |
N[C@@H](Cc1ccc(F)cc1)C(=O)O | CHEMBL1235242 | -1.06 |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C | CHEMBL642 | -0.27 |
Cc1ccc(\C=C(/C#N)\C(=O)N)cc1 | CHEMBL1927345 | 2.09 |
Nc1ccccc1[N+](=O)[O-] | CHEMBL274009 | -0.96 |
CC(C)CCOc1ccc(N)cc1 | CHEMBL1610669 | 2.67 |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C | CHEMBL192943 | 0.56 |
NNCCc1ccccc1 | CHEMBL1089 | -0.01 |
Oc1ccc(cc1)[N+](=O)[O-] | CHEMBL14130 | 1.5 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F | CHEMBL1778648 | -0.4 |
OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F | CHEMBL1778635 | -0.16 |
CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O | CHEMBL1778642 | -0.75 |
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F | CHEMBL898 | 0.59 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)N)C(F)(F)F | CHEMBL1778653 | 2.77 |
CN(c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C | CHEMBL1778633 | -0.59 |
CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C | CHEMBL1778627 | -0.81 |
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CHEMBL1778623 | 0.67 |
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 | CHEMBL563 | 0.85 |
CCS(=O)(=O)c1ccc(c2cc(Cl)ccc2OCC(=O)O)c(c1)C(F)(F)F | CHEMBL1778647 | 0.62 |
CCS(=O)(=O)c1cccc(c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CHEMBL1778629 | -0.66 |
OC(=O)COc1ccc(cc1c2ccc(Cl)cc2)C(F)(F)F | CHEMBL1778624 | 0.9 |
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 | CHEMBL277522 | 0.58 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O | CHEMBL1778645 | -0.65 |
OC(=O)c1cccc(c1)c2cccc(c2)C#N | CHEMBL2089277 | 0.3 |
OC(=O)COc1ccc(cc1c2cccc(c2)C#N)C(F)(F)F | CHEMBL1778628 | 0.05 |
CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O | CHEMBL1778644 | -0.92 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CHEMBL1778639 | -0.45 |
Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N | CHEMBL1777822 | 0.15 |
CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O | CHEMBL1778650 | 0.31 |
CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CHEMBL1778622 | 1.54 |
OC(=O)COc1ccc(cc1c2ccccc2)[N+](=O)[O-] | CHEMBL1778612 | -0.69 |
COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CHEMBL1778625 | 0.29 |
OC(=O)COc1ccc(Cl)cc1c2cccc(c2)C#N | CHEMBL1778636 | -0.25 |
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