smiles
stringlengths 2
342
| NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccnc2ccccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC/C=C/CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cccc(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | null | 0 |
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)c1nccnc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)CC(=O)CC(C)(C)N1[O] | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC1CC2CC1C1CCC(CO)C21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1(C)C(O)C(C)(C)C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(=O)c2cccc3cccc1c23 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | null | null |
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)CC(C(=O)O)S(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCNC(C)(C)COC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | null | 0 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 1 | 0 |
CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=O)c2ccccc2C1=O | 0 | 0 | 1 | 0 | null | null | 0 | 1 | 0 | null | null | 1 |
Cc1cc(O)ccc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Oc1c(Cl)cc(Cl)c(Cl)c1Cl | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 1 |
c1ccc(CC2=NCCN2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NCCCC(N)(C(=O)O)C(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O | 1 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCC(O)CO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCC1CCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCSP(=O)(OCC)SCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 1 | null |
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1 | 0 | 0 | null | null | 0 | 0 | null | null | null | null | 1 | null |
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 1 | null | null | 0 | 0 | null | null | 0 | null | null | 0 |
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 | 1 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(Oc1ccccc1C(=O)O)c1ccccc1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | 0 |
CCC(=O)OC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | 0 | 0 | 0 | null | null | 0 | 1 | 1 | 0 | 1 | 1 | 1 |
Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1cnc2ccccc2n1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NC1CCC(CC2CCC(N)CC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#C/C(N)=C(/N)C#N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | 0 | null | 0 |
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC | 0 | null | null | null | null | null | 1 | 1 | 0 | 1 | 1 | null |
CC(CCl)OC(C)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(CO)(CBr)CBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1(C)C(=O)N(Br)C(=O)N1Br | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
ClCCOCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c2c(nc3ccccc13)CCCC2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
Cc1ccc(O)c(-n2nc3ccccc3n2)c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | 0 | null | 0 |
CCCCCCCCCCCCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C | 0 | null | 0 | null | null | null | null | null | null | null | 1 | null |
COc1ccc(Cl)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(Cl)cc1C1CCCC1 | 0 | 0 | 0 | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Cc1cc(Cl)ccc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
O=C1CCCc2c(O)cccc21 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCN1CCCC1CN | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Oc1cccc2[nH]ccc12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
COc1cc2nc(Cl)nc(N)c2cc1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)c1ccccc1NCCc1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)c1cc2ccccc2s1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1occc(=O)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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