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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
c1csc(SSc2cccs2)c1 | 0 | 0 | 0 | null | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 |
Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)N1CCN(c2ccc(O)cc2)CC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCc1ccc(C2CCNCC2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1CCN(N)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)OC(C)C | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCOCCOCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C)CC(O)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN1CCN(CCO)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(C=O)=Cc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCc1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(N)(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)C1(O)O | 0 | 0 | 1 | null | 0 | 0 | null | null | 0 | 0 | 1 | 1 |
O=C(Cl)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3 | 0 | null | 0 | 0 | null | null | 0 | null | null | null | 1 | null |
Oc1ccc([Hg]Cl)cc1 | 0 | null | 0 | null | null | 1 | 1 | null | 1 | null | null | 1 |
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | 0 | null | null | null | null | 0 | null | null | 0 | null | 0 | 1 |
CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)CC(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1cc(Cl)cc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C(Br)CBr | 0 | 0 | 0 | null | 0 | 0 | null | null | null | 0 | 0 | 0 |
COC(=O)Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(NC(=S)N(C)C)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
Nc1cccc(N)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0 | null | 0 | 1 | null | 0 | null | null | null | null | 1 | null |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 1 | 1 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=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 | null | 0 | null | 0 | 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 | null | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 1 |
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | null |
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@](C)(O)C2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl | 0 | 0 | 0 | null | null | 0 | 0 | null | null | null | 1 | 1 |
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 | 0 | null | null | null | 0 | null | 0 | 1 | null | 0 | null | 1 |
ClC=C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
ClCC(Cl)Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1c(Cl)cc(Cl)cc1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
FC(Cl)(Cl)Cl | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | 1 | 1 |
O=C(O)COc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COP(=O)(OC)C(O)C(Cl)(Cl)Cl | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | 1 | null | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CN(C)C1CCCCC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Cl)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](N)C(=O)O | null | null | null | null | null | null | null | 0 | null | null | null | null |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | null | null |
CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOc1ccc(NC(=O)OC(C)C)cc1OCC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2 | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | null | 0 | null |
CC(=O)c1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C1CCNCC1 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCO | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 |
Oc1ccc(Oc2ccccc2)cc1 | 0 | 0 | 0 | null | 1 | 1 | null | 1 | 0 | 0 | 1 | null |
C#CC(O)CCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0 | 0 | 0 | null | null | 0 | null | null | null | null | 1 | null |
C[Si](C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN(C)CCOCCN(C)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NC(=O)c2cccc3cccc1c23 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | null |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCOC(=O)CCC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Cc1ccc(N)c([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCC=CCCl | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ccc([N+](=O)[O-])c(N)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CNc1ccc([N+](=O)[O-])cc1 | null | null | null | null | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 |
Nc1ccc(/N=N/c2ccc(N)cc2)cc1 | null | 0 | null | null | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 |
CC1=CCC2CC1C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NNC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCOC(=O)c1ccccc1C(=O)OCC=C | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cccc(O)c1O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 |
S=C1NCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
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