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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C1=CCC(c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(-c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCC12COCN1COC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1cc(S(N)(=O)=O)ccc1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1Nc2cc(Cl)ccc2Oc2ccccc21 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 1 | 1 |
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | 0 | 0 | 0 |
CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | 0 | 0 | 1 | 0 | null | 0 | null | 0 | 0 | 0 | 1 | null |
O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)NC(CCC(N)=O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1ccc(-c2nnn[nH]2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | null |
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 1 | 1 | 0 | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
O=P([O-])([O-])OC(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCP(=O)(O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cc(CCCc2ccncc2)ccn1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(O)COc1ccccc1 | 0 | null | 0 | null | 0 | 0 | 1 | null | 0 | null | null | null |
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Clc1ccc2c(c1)Nc1ccccc1S2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COCCOCC(OC)OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
c1ccc(N2CCNCC2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CN(C)C(=O)CNC(=O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | 0 |
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)C(=O)O[C@@H]12 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 | 0 | 0 | 1 | null | null | 0 | null | null | 0 | 0 | 0 | 0 |
CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl | 0 | 0 | 0 | null | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C=CC1CC2C=CC1C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Oc1ccc(Cl)c(Cl)c1Cl | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 | 1 | null |
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null |
Oc1cc(Cl)cc(Cl)c1Cl | 0 | 0 | 1 | 0 | null | 0 | null | 1 | 0 | 0 | 1 | null |
Oc1c(Cl)ccc(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
C=C(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1nc2ccccc2nc1Cl | 0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
OC(CCl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccc(C(=O)O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
ClC(Cl)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1cc(-c2ccccc2)oc2ccccc12 | 0 | 0 | 1 | null | 1 | null | 0 | 1 | 1 | 0 | null | 0 |
Cc1cc(C)c(O)c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(NC2CCCCC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl[Ba]Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C[N+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)CP(=O)(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
CNCCC=C1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | 0 |
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
O=C([O-])CC(O)(CC(=O)O)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(-c2ccccc2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NCCCCCC(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NCC1(CC(=O)O)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc[nH]n1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCCCC1NC(=O)Nc1ccccc1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1cc(O)ccc1O | 0 | 0 | 1 | null | 0 | 0 | null | 1 | null | 0 | 0 | null |
Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | 0 | null | 0 | null | null | null | null | null | null | 1 | 1 | null |
O=C1CCCCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cl)OCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | null |
CN1CCN2c3ccccc3Cc3ccccc3C2C1 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 1 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@](N)(Cc1ccc(O)cc1)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)(C(=O)c1cccnc1)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1ccc2[nH]cnc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CCO)c1cccc(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 |
C1CCC(C2CCCCC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Subsets and Splits