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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C | 0 | 1 | 0 | null | null | 1 | 1 | null | 1 | null | null | null |
Cc1ccc(CO)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C(/C)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(C=Cc1ccccc1)OCc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N#Cc1ccccc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0 | null | 0 | null | null | 0 | null | null | null | null | 1 | null |
CC(N)C12CC3CC(CC(C3)C1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(N)Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1 | 0 | null | null | null | 1 | null | null | null | null | 0 | null | null |
O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1NCCOC1c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCc1ncc(C(=O)O)s1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCC(CO)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc2[nH]nnc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCN(CC=C)CC=C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(NCO)NCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(O)c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)cc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(N)cc1 | null | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 | 0 | null | null | null | null | 0 | null | null | 0 | null | null | 1 |
Nc1cc(=O)nc(N)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1coc2c1CCC(C)C2 | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1c[n+](N2CCOCC2)no1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | null |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 1 | 0 | null |
CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 1 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(OCCn2ccnc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 | 0 | null | 0 | null | null | null | 0 | null | null | 1 | null | null |
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN/C(=N/[N+](=O)[O-])NCC1CCOC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccc(N)c([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 | 0 | 0 | null | null | null | 0 | null | null | 1 | null | 0 | null |
Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | 1 | 0 | null |
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(=O)Nc1ccccc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCc1cc(C(N)=S)ccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=CCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC/C=C/C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOC(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CCC(=C(C)C)CC1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | null |
CCSC(=O)N(CC(C)C)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC1=NC(=O)C(c2ccccc2)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br | 0 | null | 0 | null | null | 0 | null | 0 | null | 0 | 1 | 0 |
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 1 | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCC | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCC=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=O)CC(C)(C)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)CCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCl)C(Cl)Cl | 0 | 1 | null | null | 1 | 1 | 1 | 1 | 0 | null | null | 1 |
CCC(C)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCCCC(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CN(C)CCCCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 | 0 | null | 0 | 0 | 1 | 1 | null | 1 | 0 | 0 | 0 | 0 |
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | null | 1 | null |
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=CC(C)C(C=O)C(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 |
N#C[Au-]C#N | 0 | null | null | null | null | 1 | null | 1 | 1 | 1 | null | null |
Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 1 | null | null | null | null | 0 | null | null | null |
CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 1 | null | null | 0 | 1 | 0 | 0 | 1 | null |
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 1 | null | null |
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OCCOc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | null | 0 |
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=NN1CCN(N=O)CC1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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