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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
c1nc[nH]n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1cc(=O)[nH]c(=S)[nH]1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 1 | null |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 1 | null | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 1 | 0 |
CCC(C)(C)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1c(N)cccc1Cl | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 | 0 | 0 | 0 | 0 | 1 | 1 | null | 1 | 0 | 1 | 1 | null |
Nc1ccc(Br)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)CCCCC(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(O)c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@@](O)(c3ccccc3Cl)[C@H]2C(=O)N2CCC[C@@H]2C(N)=O)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[PH](Oc1ccccc1)Oc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[Cr]O[Cr]=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Cr+3] | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CN/C(=N\C#N)NCCSCc1nc[nH]c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNS(=O)(=O)c1ccccc1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)c1cccc(C(=C)C)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1OC(=O)C(C)OC1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | null |
CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
OCCCCCO | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 0 | null | 0 | null | null | 0 | null | 1 | 0 | 0 | 1 | 1 |
CNC(=N)NC(=O)Nc1c(C)cccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1 | 0 | null | 1 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | null |
CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | 0 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0 | null | null | 0 | 0 | null | null | null | 1 | null | null | 1 |
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | 0 | null | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null |
[NH3+]c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=S)c1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc(S(=O)(=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null |
CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 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](O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cc[n+]2c(c1)-c1cccc[n+]1CC2 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | null |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COCCOCCOCCOC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | 1 | 1 | 0 | 1 | 1 | 1 | 0 | null | 0 | 1 | 0 | 0 |
Cc1ccccc1Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 0 | 1 | null | 1 | 1 | 1 | null | null | 1 | 0 | 1 | 1 |
CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12 | 0 | null | null | null | null | null | null | null | null | null | null | null |
COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl | 0 | null | 0 | null | null | null | null | null | null | 1 | null | null |
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O | 0 | 1 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21 | 0 | 0 | 0 | 1 | 0 | null | null | null | 0 | null | null | 0 |
O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | null | 0 |
O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1 | 0 | null | null | null | null | null | null | null | 0 | null | 1 | null |
CNC(=O)Oc1cccc(C(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | null | null |
COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] | 0 | 0 | null | 1 | null | null | 0 | 0 | 0 | null | null | 0 |
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O | null | null | null | null | null | null | null | 0 | null | null | null | null |
CCC(=O)Nc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCCN1c2ccccc2Sc2ccccc21 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)N1C[C@H](O)C[C@H]1C(=O)O | 1 | 1 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
C[C@@H](O)[C@H](N)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1C(=O)/C(=N/NC(N)=S)c2ccccc21 | 0 | 0 | 1 | null | 0 | 0 | 1 | null | 0 | null | 1 | 0 |
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCNC(=O)/C=C/c1cccc(Br)c1 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(c1ccccc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 |
CN(C)c1ccc(SC#N)cc1 | 0 | 0 | null | null | 1 | 0 | null | 0 | 0 | 1 | null | null |
Cc1cccc(OCC(O)CNC(C)(C)C)c1C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1 | 0 | 0 | 0 | 1 | null | 0 | null | null | 0 | 0 | 1 | 1 |
CCCCCCCCCCCCCCCC(=O)NCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC1CCCC(=O)O1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC(CC=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
C1CNCCN1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CC(=O)c1ccccc1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC#CC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CC1=C(C)CCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCC(=O)OC(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc2nccnc12 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
C/C=C/C=C/C(=O)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)C(=S)[S-] | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 |
[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] | 0 | 0 | 0 | null | null | null | null | 0 | 0 | null | 1 | 1 |
Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(OCCCOC)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Subsets and Splits