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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br | 0 | 1 | 0 | null | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 |
N#CC(C#N)=NNc1cccc(Cl)c1 | 0 | null | 0 | 1 | null | null | null | null | null | 1 | 1 | null |
Cc1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSc1nnc(C(C)(C)C)c(=O)n1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCSC(=O)N1CCCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCC/C(C)=C/COC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12 | 0 | 1 | 1 | null | 1 | 1 | null | null | 1 | 0 | null | 1 |
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
CC(C)(CO)C(O)C(=O)NCCCO | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CCOP(=O)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[Sn](Cl)(CCCC)CCCC | 0 | null | 0 | null | null | null | 1 | 1 | 0 | null | 1 | null |
COC(=O)c1cccc(C(=O)OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C(=O)c1ccccc1)N(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC(=O)OCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null |
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
c1ccc([C@H]2CN3CCSC3=N2)cc1 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCOC(=O)C(C)C | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C)(C)CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1/C=C/C=O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-] | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C)c(S(=O)(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccccc1S(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCC(O)(P(=O)([O-])O)P(=O)(O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1 | 1 | 0 | null | null | 0 | null | 0 | null | 0 | null | 0 | 1 |
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | 0 | 1 | null | 1 | null | 1 | null | 1 | 1 | 0 | 1 | 1 |
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
c1ccc2c(c1)CCNC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)CCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)c(C)c(C)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(C)COC(C)COC(C)CO | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)CCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCC1C(=O)CCC1CC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
OCCOCC#CCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
NCCOCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOC(=O)C(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN(CCO)CCN(CCO)CCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | null |
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | null | 0 |
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | 0 | null | 0 |
CC(C)[C@@H]1CC[C@@H](C)CC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
Cc1ncsc1CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(Sc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cl)c1ccc(C(=O)Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O | null | null | null | null | null | null | null | null | null | 1 | null | null |
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1(C)CC(N)CC(C)(C)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(C)SSC(C)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc(OCCOc2cccc(C)c2)c1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)c1ccc2sc3ccccc3c(=O)c2c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 1 | null | 0 |
O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CC(O)C(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCC=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=CC(Br)(Br)Br | 0 | null | 0 | null | null | 1 | 1 | 1 | 1 | 1 | null | null |
CCCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)C1(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(Br)(Br)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | 0 | 0 | null | null | 1 | 1 | null | null | 0 | 1 | 1 | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | 0 | null | 1 | null | 1 | 1 | 0 | null | 1 | 0 | null | 0 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | null | 0 | 1 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 |
CCCCCCCCc1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | null | 1 | 0 |
CCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCCCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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