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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(Oc2ccc(N)cc2)cc1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCOc1ccccc1OCC(O)CNC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CF | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
O=C1CCCCCCCCCCCCCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | 0 | null | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1ccc(CNCc2ccccc2)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
OCCNCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 1 |
CN[C@@]1(c2ccccc2Cl)CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
ClCCN(CCCl)CCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 |
COC(=O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC[n+]1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC[N+]1(C)CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C)CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C)CCCC1.N#CN=C=[N-] | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 |
C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 | 0 | 0 | 1 | null | null | 0 | 1 | null | 0 | 1 | null |
O=S(=O)(O)c1cc(I)c(O)c2ncccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 |
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | 0 | null | null | 1 | null | 0 | null | null | 0 | null | 1 | 1 |
C[n+]1ccccc1/C=N/O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN[C@H]1CCc2nc(N)sc2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NO | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 |
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC(=O)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C2N=C(C=C3N=C(C(C)=C4[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n6cnc7cc(C)c(C)cc76)[C@@H]1O)[C@H]5CC(N)=O)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 |
CCNc1cc(O)ccc1C | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | null | 1 | 0 |
COP(=S)(OC)Oc1ccc(SC)c(C)c1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Fe+3] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3] | 0 | null | null | null | null | 0 | null | null | null | 1 | null | 0 |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | null | 0 |
CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | null |
CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | 0 |
CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1 | 0 | null | 0 | 1 | null | null | null | 1 | 0 | 0 | 1 | null |
CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null |
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 1 |
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
O=C1NC(=O)C2CC=CCC12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1OC(=O)C2CC=CCC12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NC(=O)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(=O)C2CCCCC12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl | 0 | null | 1 | 1 | null | 0 | 0 | null | 0 | 1 | null | 1 |
COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC(Cl)Br | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 |
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 | null | 0 | 1 | 0 |
OB(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)[C@H](O)[C@@H](O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)C(/C=C\C=C/C=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | 0 | null | null | null | null | 0 | null | null | 0 | null | null | 1 |
CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 0 | 1 | 0 | 1 | null | 0 | null | null | null | 0 | 1 | 0 |
CC(C)OC(=O)CCCCC(=O)OC(C)C | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(O)CC(O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOP(=O)(SC(C)CC)N1CCSC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 |
CC(C=O)Cc1ccc(C(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCl)Nc1ccccc1 | 0 | 0 | 0 | null | null | 0 | null | 1 | null | 1 | 0 | 0 |
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