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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc2c(c1)OCC(=O)CO2 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC1CCCC(=O)O1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccccc1OCC1CNCCO1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc2cc(C=O)ccc2c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)N(CC(=O)N(C)C)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)C1CCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(Cc1ccccc1)N(C)Cc1ccco1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(CCCCl)c1ccc(F)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO | 1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1sccc1=O | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | null | 0 |
CNC(=O)Oc1ccccc1C1OCCO1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O | 0 | null | 0 | null | 0 | 0 | 1 | null | 0 | 0 | 0 | null |
C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1 | 0 | 0 | null | null | null | 0 | null | null | null | null | 1 | null |
C=C(C)CS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)CCS | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCOCCCN | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=Cc1ccc(Cl)c([N+](=O)[O-])c1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | 0 | 0 |
Nc1nc(=S)[nH][nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)NCOCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC1=Nc2ccc3ccccc3c2C1(C)C | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 1 | 1 | 0 |
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1coc2ccccc2c1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(O)c1ccc(OCCN2CCCCC2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1CC(c2ccc(Cl)cc2)CC(=O)N1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=[N+]([O-])c1cccc(C(F)(F)F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1[N+](=O)[O-] | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccccc1C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)N(C)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | null | 1 | 0 |
CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NCCN1CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCCS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCO[Si](CCCCl)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Oc1c(Br)c(Br)c(Br)c(Br)c1Br | 0 | 0 | 1 | null | null | 0 | null | null | 0 | null | 1 | null |
O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCC(C)=O | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
c1ccc(C2CC2)c(OCC2=NCCN2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cccc(N2CCNCC2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(Cc1ccc(Cl)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
Cc1cc(N=Nc2ccccc2C)ccc1N | 0 | 0 | 1 | null | 1 | null | null | 1 | 1 | 0 | null | null |
Nc1cc([N+](=O)[O-])ccc1O | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Nc1ccc([N+](=O)[O-])cc1O | 0 | 0 | 1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
Nc1ncc([N+](=O)[O-])s1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Nc1ccc(O)c([N+](=O)[O-])c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | 0 | 0 | null | null | 1 | 0 | 0 | null | 0 | 0 | 1 | 0 |
O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)CCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O | 1 | 1 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 0 | 0 | 1 | null | null | null | null | 1 | 0 | null | 1 | 0 |
Cc1ccc(O)c(O)c1 | 0 | null | 1 | null | 0 | 1 | 0 | 1 | 0 | null | null | 0 |
Cc1cc(Cc2ccc(N)c(C)c2)ccc1N | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCSCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1ccc(Cl)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C=Nc1cccc(C(F)(F)F)c1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 1 | 1 | 0 | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 | 1 | 1 | 0 | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCOC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(Br)CBr | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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