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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=C(C)[C@H]1CC=C(C)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccccc1O | 0 | 0 | 1 | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
ClC(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | 0 | null | null | 0 | null | 0 | null | 1 | null | 0 | 1 | 0 |
CCC(Br)(CC)C(=O)NC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccnc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)C(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C)CCCC1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)c1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=[N+]([O-])c1ccc(F)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[n+]1ccccc1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
OCC=Cc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C(\C)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(CC)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O | 0 | null | 0 | null | 1 | 1 | null | null | 0 | 0 | null | 1 |
CCCSC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CC(O)COC(C)(C)C | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1COC1 | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)/C=C/c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCc1ccccc1Sc1ccccc1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(CNCCNCc2ccccc2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCc1ccc(C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
C=CCCCCCCCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)Oc1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])c1nc(O)nc(O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
[O-][n+]1cccc(CO)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CNc1c2c(nn1C)CCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)C(=O)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOCN(C(=O)CCl)c1c(C)cccc1CC | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 1 | null | 0 |
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null | null | 0 | null | null | 0 | 1 | null | null | null | 1 | 1 |
COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 | 0 | 1 | 1 | null | 0 | null | 1 | 1 | 1 | 1 | null | 1 |
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OB(O)O[Hg]c1ccccc1 | 0 | 1 | null | null | null | 1 | null | null | 1 | null | null | 1 |
CC(=O)c1sc(C)nc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)C(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | null |
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | null | 0 |
CN[C@@H](C)[C@H](O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 | 0 | 0 | 1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 1 | null | 1 | 0 | null | 0 | null | null | null |
ClC=CCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCS(=O)(=O)O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=c1[nH]c(=O)n(C2CCCO2)cc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc2sc(N)nc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COc1cccc2sc(N)nc12 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COc1ccc2nc(N)sc2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccc2nc(N)sc2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | 0 | null | 0 |
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(O)c(N)c1 | 0 | 0 | 1 | null | null | 0 | 1 | 1 | 1 | 0 | null | 0 |
Cc1ccc(N)cc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCOP(O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](C)(C)O[Si](O)(O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OCCc1ccncc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCOP(=O)(O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 1 |
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 |
FC(Cl)(Cl)C(F)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl | 0 | 1 | 0 | null | 0 | 0 | 0 | 1 | 1 | null | null | null |
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
C1COCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)c1ccccc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc(NC(C)=O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BrCc1ccc(Br)cc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | 0 | 0 | 1 | null | null | 0 | null | 0 | 0 | 0 | null | 0 |
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |