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(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OS(C)(=O)=O | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1ccc2c(c1)OCC(CN1CCCCC1)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C(C)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1CC[C@@H](C(=O)O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | 0 |
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O | 0 | 0 | 0 | 0 | null | null | null | null | 0 | null | null | 0 |
CCOc1cc(NC(C)=O)ccc1C(=O)OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)C#CC(C)O | 0 | null | 0 | null | 0 | 0 | 1 | null | null | null | null | 0 |
COc1ccc(N)cc1N | 0 | 0 | 1 | null | 0 | null | 0 | 1 | 0 | 1 | 1 | 1 |
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NC(=O)C(=O)C(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O | 0 | 0 | 0 | null | null | null | null | 1 | null | null | 1 | null |
OCCCC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 |
CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 |
O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C=Nc1ccc(Cl)cc1 | 0 | 0 | null | null | null | 0 | 0 | null | null | 0 | 1 | 0 |
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C1CCC2(CCCCO2)OC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)c1ccccc1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 0 |
CCCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[O-][n+]1ccccc1[S-] | 0 | 1 | 0 | null | null | 0 | 1 | null | 1 | 1 | 1 | null |
CCCN(CCC)C(=O)SCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | 0 | null | null |
CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | 0 | 1 | 1 | null | null | null | 0 | 0 | 1 | 0 | 1 | 1 |
N#CCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ncc([N+](=O)[O-])n1CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1 | 0 | null | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 0 | 0 |
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Cl)(Cl)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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)C=O)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)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(CCl)CCl | 0 | null | 0 | null | 0 | 1 | 1 | null | 1 | 0 | null | 1 |
CC(=O)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccccc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 0 | 1 | null |
Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 |
CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | 0 |
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
C=Cc1ccc(S(=O)(=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O | 1 | 0 | 0 | 0 | 1 | 1 | null | null | 0 | null | 0 | 1 |
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](C)(CCCOCC1CO1)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null |
CCCCOCCOCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1cc(C(F)(F)F)ccc1S | null | null | null | null | null | null | null | null | null | 1 | null | null |
Cc1cccc(Cc2c[nH]cn2)c1C | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCOC(=O)CC(=O)OCC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl | 0 | 1 | null | null | 0 | null | 1 | 1 | 0 | 1 | null | 1 |
CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | null |
O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(NN)c1ccccc1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccc(Cl)cc1 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 0 | null | 0 | null | null | 0 | null | null | null | null | 1 | 1 |
CCN(CC)C(C)C(=O)c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)/C=C/C1C(C)=CCCC1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCNCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)c1ccc(N)cc1 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | null | 1 | 1 | null |
ClCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NCCNCCN | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=O)(CC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O | 0 | null | 0 | 1 | null | 0 | null | null | 0 | 0 | null | 1 |
NC(=O)CCCCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)ON=CC(C)(C)SC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOc1ccc(CC(=O)O)cc1Cl | 1 | 0 | 0 | 0 | 1 | 1 | 1 | null | 0 | null | 0 | 0 |
NN | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@@H](Cc1cnc[nH]1)C(=O)O | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | 0 | null |
NNc1nc(-c2ccccc2)cs1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 1 | 1 | null |
NNc1nc(-c2ccc(N)cc2)cs1 | 0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | null | 1 | 0 |
Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNc1ccc(C(=O)O)cc1 | 1 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOc1ccccc1C(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCc1ccccc1)C(=O)OCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 0 | null | 1 | null | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 1 |