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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(S(=O)(=O)[N-]Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[O-]c1ccccc1-c1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12 | 0 | null | 1 | null | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | null |
CCCCOC(=O)[C@H](C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(COC(C)(C)C)OCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1 | 0 | null | 0 | null | null | null | null | null | null | null | 1 | null |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 0 | 0 | 0 | null | null | 0 | null | null | null | null | null | null |
O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCOP(=S)(OCC)SCSC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)/C=C/C(=O)O | 0 | 0 | null | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(O)/C=C\C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 1 | null | 0 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | null | 0 | 0 |
CCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cc(-c2ccncc2)ccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN=C=S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(OC)O/C(C)=C/C(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
ClCCOCOCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCl | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | 0 | null | 1 | null | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 0 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 |
Oc1ccc(-c2ccccc2)c(Cl)c1 | 1 | 0 | null | 0 | 1 | null | 0 | 1 | 0 | 0 | 1 | null |
O=C1CCCCCCCCCCC(=O)OCCO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=[PH]1Oc2ccccc2-c2ccccc21 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])C1(Br)COCOC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)Cn1cnc2c(N)nc3ccccc3c21 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN(C)CCCN(C)CCCN(C)C | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCOCCOCCOCCCN | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N#CSc1ccc(N)c([N+](=O)[O-])c1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | 1 | 0 |
CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])C[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4C(C(=O)[O-])O[C@@H](OC5[C@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3C)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12 | 1 | 1 | null | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(N)Cc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1c2ccccc2C(=O)c2c1ccc(O)c2O | 0 | 0 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
COc1cc(OC)cc(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCO | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[As](C)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CC1(C)C(=O)NC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 |
C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | null | null |
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)C(=O)c1ccc(O)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | null | 0 |
CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | null | 0 |
CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12 | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | null |
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1ccccc1-n1ccnc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
N#CC(C#N)=Cc1ccc(O)c(O)c1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 1 | 0 |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | null | null | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | null |
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1cc2c(c(N3CCNCC3)c1)OCCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 | 0 | 0 | 0 | 1 | null | 0 | null | null | null | 0 | null | 0 |
CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 | 0 | 0 | 1 | 1 | null | 0 | null | 1 | 1 | null | 1 | null |
O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1 | 0 | null | 0 | 1 | null | 0 | null | null | 0 | null | 1 | null |
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc([N+](=O)[O-])cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | 0 |
C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 |
C=CCN1CCc2nc(N)sc2CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |