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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 0 | null | null | 1 | null | null | null | null | null | null | 1 | null |
Cc1cccc(C)c1NC(=O)C1CCCCN1C | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | 0 | null | 0 | 0 | 0 | null | null | null | 0 | null | null | 1 |
Clc1cc(Cl)c(OCC#CI)cc1Cl | 0 | null | 0 | null | null | 0 | 0 | null | 0 | null | null | null |
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl | 0 | 0 | null | null | null | 1 | 0 | null | 0 | null | null | null |
CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CNC(C)CCC=C(C)C | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(=S)NS(=O)(=O)c1ccc(N)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)/C=C/c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 1 | 1 | null | 0 |
CON(C)C(=O)Nc1ccc(Br)cc1 | 0 | 0 | 1 | null | null | 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)NC(=O)CCl)CO2 | 0 | null | 0 | null | 0 | null | 1 | 1 | null | 1 | 0 | 1 |
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=NC#N)N(C)Cc1ccc(Cl)nc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl | 0 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 | 0 | null | 0 | null | 1 | 1 | 0 | 1 | null | 1 | null | 1 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 | 1 | 0 | 0 | 0 | null | 1 | 0 | null | 0 | null | 0 | 0 |
c1cnc2cc3c(cc2n1)C1CNCC3C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
Nc1c(Cl)cc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(Cl)C(F)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BrC(Br)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | 0 | null | 1 | null | 1 | null | null | null | 1 | null | 0 | 1 |
Nc1ccc(Oc2ccc(N)c(N)c2)cc1 | 1 | 0 | 1 | null | null | 0 | 0 | 1 | 1 | null | 1 | 0 |
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Cc1cc2nc(N)sc2cc1C | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | null | 0 |
Nc1cc(Cl)ccc1O | 0 | 0 | 1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 1 |
Nc1cc(Cl)c([N+](=O)[O-])cc1O | 0 | 0 | null | null | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
Nc1nc2c(Cl)cccc2s1 | null | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Cc1cc(=O)n(-c2ccccc2)n1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccc(NC(C)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cc(Cl)cc(S(=O)(=O)O)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC/C=C/CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(SSc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCOC(=O)c1cccc(N)c1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CNC(=O)c1ccc(CO)o1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1ccc(OC)c(NC(=O)CC(C)=O)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COP(=O)(NC(C)=O)SC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=Cc2cccc3cccc1c23 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ON(Cc1ccccc1)Cc1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCN1CCNC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 | 0 | 0 | null | 1 | null | null | 0 | null | null | null | 1 | null |
O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COC(C)(C)CCCC(C)CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC(=O)c1ccc(N)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
ClP(Cl)(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl | 0 | null | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[Si](C)(C)O[Si](C)(C)C=C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNC(=O)c1cccc(C(=O)NN)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=[N+]([O-])C=Cc1ccccc1 | 0 | 1 | 0 | null | 0 | 0 | null | null | null | 1 | null | 1 |
COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 1 | null | null | null | 1 | null | 0 | null | 0 |
CCOP(=O)(Sc1ccccc1)Sc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 0 |
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 | 0 | 0 | 0 | 1 | 0 | 0 | null | null | 0 | null | null | 0 |
CCCC(C)(COC(N)=O)COC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)cc(OCC2CNC(=O)O2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CSCc1ccccc1 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 |
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CNC.O=C(O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
Cc1ccc(C(C)(C)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCC/C(C)=C\CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(-c2ccc(N)c(OC)c2)ccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
CCCCCCC(O)CCCCCCCCCCC(=O)O | 0 | 0 | null | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 |
CCCCOC(=O)/C=C\C(=O)OCCCC | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | null |
CC(C)=CCC/C(C)=C/CO | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCCC(C)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC[N+](C)(C)CCCCCCCC | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 1 | 0 |
CCCCON=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 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(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cnccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C1CS1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]cnc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
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