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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | 0 |
CN1CC(=O)NC1=N | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 | 1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)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 |
CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Clc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | 1 | 1 |
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC1CO1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)OC(F)(F)C(F)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | 1 | null |
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | null | 1 | 0 |
ClCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(=O)n(-c2ccccc2)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 | 0 | null | null | 0 | 0 | null | null | null | 0 | null | 0 |
NC(=O)CN1CC(O)CC1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 0 |
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 1 | 0 | null | null | 0 | 0 | null | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 |
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |