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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-] | 0 | 0 | null | 0 | null | null | 0 | null | 0 | 0 | null | 0 |
CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
C[n+]1ccn(CCO)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCn1cc[n+](C)c1 | 0 | 0 | 0 | 1 | null | null | 0 | 1 | null | 0 | 1 | null |
C[C@@H]([C@H](O)c1ccccc1)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C(C)C)cc2c(C)ccc1-2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)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 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CN(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c2ccccc2c(C)c2c1ccc1ccccc12 | 0 | 0 | 1 | 1 | 1 | null | 1 | 1 | 0 | 1 | null | 1 |
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2nc(N3CCNCC3)ccc2c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc2ccc(OC(F)(F)F)cc2s1 | 0 | 0 | 1 | null | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C1COC(NC(C2CC2)C2CC2)=N1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCN(CCC)CCc1cccc2c1CC(=O)N2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 1 | 1 | 0 | null | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)CC(C)(C)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | null | 1 | null |
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | 0 | null | null | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC(=O)NC(Cc1ccccc1)C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[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 | 0 | 0 | 0 | 0 | 0 |
C#CC(O)(/C=C\Cl)CC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(C)CC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BrCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)CC(=O)C1C(=O)c2ccccc2C1=O | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | 1 | 0 |
O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1 | 0 | 0 | null | 0 | 1 | null | 0 | null | 0 | null | 0 | 0 |
NC(=O)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCOC(CC)OC(C)COC(O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C1CCC(O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1nc(C)c[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(Cl)c(O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1(C)C(=O)C(C)(C)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)C1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NCCOCCOCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | null | 0 |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 | 0 | null | 0 | 0 | 1 | null | null | null | 0 | null | 0 | 1 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 1 |
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOP(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(=O)CC(C)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 | 0 | 0 | null | null | null | 0 | null | null | 0 | 0 | null | 0 |
O=[N+]([O-])c1ccc2ncccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=[N+]([O-])c1cccc2cccnc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 0 | 0 | 1 | 1 | 0 | 0 | null | null | 0 | 0 | 0 | null |
C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=c1[nH]cc(F)c(=O)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 1 | 1 | 0 | null | null | null | null | null | null | 0 | null | 0 |
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(NNCS(=O)(=O)[O-])c1ccncc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCC(=O)NO | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
CCC(C)C(N)C(=O)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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCCCC(C)(C)S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 0 | 0 | 0 | null | null | 0 | null | null | 1 | null | 0 | 0 |
CCc1ccccc1CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)Cc1ccccc1-2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)-c1cccc3cccc-2c13 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(=O)CC(C)(C)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(O)CSC(C)(O)CS1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | null |
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
C/C=C(\C)C(=O)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNc1nc(NC(C)CC)nc(OC)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCNc1nc(NCC)nc(SC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC/C=C(/C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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