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-ATAD5 float64 0 1 ⌀ | SR-HSE float64 0 1 ⌀ | SR-MMP float64 0 1 ⌀ | SR-p53 float64 0 1 ⌀ | mol_id stringlengths 4 8 | smiles stringlengths 2 322 | SR-ARE float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13096 | O=C(O)CNC(=O)c1ccc(CO)o1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2093 | Cc1ccc(C)o1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5346 | CC(=O)OCc1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5347 | OCc1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25191 | CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10317 | CC(=O)c1cc(C)oc1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27661 | CC(=O)SCc1ccco1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10428 | O=Cc1ccc(CO)o1 | 0 |
null | null | null | null | null | null | null | null | null | null | null | TOX26399 | NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1 | 1 |
null | null | null | null | null | null | null | null | null | null | null | TOX26398 | CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5611 | Cc1ccco1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26402 | O=[N+]([O-])c1ccc(C=NO)o1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5345 | CC(=O)C=Cc1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1627 | Cc1ccc(C(=O)O)o1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX944 | NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | 1 |
0 | null | 0 | null | null | null | null | 1 | 1 | null | null | TOX946 | CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29151 | O=C/C=C/c1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13098 | O=C(O)c1ccc(CO)o1 | 0 |
0 | null | null | null | null | null | null | null | null | 1 | null | TOX5076 | O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | 1 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 1 | null | TOX10695 | O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX24994 | CCc1ccc2c(c1)C(=O)c1ccccc1C2=O | 1 |
0 | null | 1 | null | 1 | 1 | 0 | 1 | 0 | 1 | 0 | TOX29283 | O=C1c2ccccc2C(=O)c2cc(O)ccc21 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9277 | Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O | 1 |
1 | 0 | 1 | null | 1 | 1 | 0 | 1 | 0 | 1 | 0 | TOX57 | Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX52 | Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX328 | O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | 1 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX21252 | Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O | 1 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21250 | CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O | null |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29069 | O=C1c2ccccc2C(=O)c2cc(Cl)ccc21 | 0 |
0 | null | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX1214 | O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX95 | O=C1c2ccccc2C(=O)c2ccccc21 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX25636 | CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24535 | O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24782 | Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O | 1 |
0 | null | null | 0 | 1 | 0 | 0 | 0 | 0 | 1 | null | TOX6000 | O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | 1 |
0 | null | 1 | null | 1 | 0 | null | 0 | 0 | 1 | null | TOX847 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX68 | Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | 1 |
0 | null | 1 | null | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX5231 | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 1 |
0 | null | null | null | 0 | null | 0 | 1 | null | 0 | 1 | TOX25173 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24464 | O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 | 1 |
1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX21439 | Cc1ccc2c(c1)C(=O)c1ccccc1C2=O | 1 |
0 | 0 | 1 | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | TOX25960 | O=C1c2ccccc2C(=O)c2c1ccc(O)c2O | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 1 | 1 | 0 | TOX27672 | Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O | null |
0 | null | 1 | null | null | 0 | null | null | null | 1 | 1 | TOX20362 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31500 | Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I | 0 |
0 | null | 1 | null | null | null | null | 0 | null | 1 | null | TOX1784 | O=C(Nc1ccccc1)c1ccccc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX400 | Nc1ccc(NC(=O)c2ccc(N)cc2)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX17565 | Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1 | null |
0 | 0 | 1 | 0 | null | 0 | null | 0 | 1 | 1 | 1 | TOX6181 | O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | TOX26357 | CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4109 | CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 | null |
0 | 0 | 1 | 0 | null | 0 | null | 0 | null | null | null | TOX20723 | O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl | 1 |
0 | null | null | null | null | 0 | 0 | 0 | 1 | 1 | 1 | TOX21985 | O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O | null |
0 | null | 1 | null | null | 0 | 0 | 0 | null | 1 | 0 | TOX26253 | CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | null |
0 | 0 | 1 | null | null | null | 0 | 0 | null | null | null | TOX17749 | O=C(Nc1ccccc1)c1cc(Cl)ccc1O | 1 |
0 | null | 1 | null | null | null | null | 0 | 1 | 1 | 1 | TOX20767 | O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26406 | O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1 | 0 |
0 | null | 1 | null | 1 | 0 | 0 | 1 | null | 1 | 0 | TOX22244 | O=C(Nc1ccc(O)cc1)c1ccccc1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31271 | Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21623 | O=C(Nc1ccccc1)c1ccccc1I | 1 |
0 | 0 | 0 | null | 1 | 1 | null | 0 | 0 | null | 0 | TOX21977 | CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5558 | COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-] | null |
1 | null | 1 | null | 1 | 0 | 1 | 1 | 0 | 1 | 1 | TOX26114 | Nc1ccc(C(=O)Nc2ccccc2N)cc1 | null |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26300 | Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3744 | Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24638 | CCO[Si](C)(CCCOCC1CO1)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX666 | OCC1CO1 | 0 |
null | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX9474 | CCCCCCCCCOCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5249 | CCCCCCCCCCCCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5240 | C=CC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5301 | CCCCC(CC)COCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX5480 | CC(C)OCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5242 | CCCCCCCCC1CO1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5245 | CCCCCCCCCCCCCCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5361 | C=C(C)C(=O)OCC1CO1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25873 | C[C@@H]1O[C@@H]1P(=O)([O-])[O-] | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4692 | CC(C)(C)OCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4691 | CCCCOCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX46 | C=CCOCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5237 | BrCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7489 | CO[Si](CCCOCC1CO1)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5243 | CCCCCCCCCCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24643 | C[N+](C)(C)CC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5494 | CCCCCCCCCCCCOCC1CO1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX569 | CCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX566 | ClCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27873 | OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26261 | NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22234 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX3088 | OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | TOX26013 | OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26829 | OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17236 | N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX753 | OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6605 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX24247 | OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1282 | CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11356 | N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2910 | OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28787 | O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO | 0 |
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