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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | null | null | null | null | null | null | null | 1 | null | null | TOX31434 | COC(=O)c1nc(Cl)c(Cl)nc1N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29370 | c1cnccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1215 | NC(=O)c1cnccn1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX4452 | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27082 | CCC(C)c1nccnc1OC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27101 | CCc1nccnc1CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27491 | CSc1cnccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27085 | CC(=O)c1cnccn1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX22259 | O=S(=O)(c1ccccc1)c1ccc(Cl)cc1 | null |
0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | 1 | 1 | TOX1316 | O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX2409 | O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24962 | Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24941 | Nc1ccccc1S(=O)(=O)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21892 | O=S(=O)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX4986 | O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | null |
0 | null | 1 | 1 | null | 0 | null | 0 | 0 | 1 | 0 | TOX27598 | C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3623 | O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX371 | Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | TOX25865 | CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27508 | Cc1ccc(OC(=O)c2ccccc2O)cc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2649 | CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3572 | O=C(Oc1ccccc1C(=O)O)c1ccccc1O | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX17745 | CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1 | 0 |
0 | 0 | null | null | 1 | 1 | 0 | 1 | 0 | null | null | TOX1994 | Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1957 | O=C(Oc1ccccc1)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX238 | CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28185 | O=C(Oc1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX27858 | O=C(Oc1ccccc1)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29098 | CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22210 | CN1CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21104 | O=C(O)C1CCCN1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX23850 | ClCCN1CCCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX20526 | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | 0 |
1 | 1 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX26410 | CC(=O)N1C[C@H](O)C[C@H]1C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31487 | CCN1CCCC1CN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1062 | O=NN1CCCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31418 | CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX17197 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13979 | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26503 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX260 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX13389 | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | null | TOX779 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26700 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26218 | CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26342 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27436 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 0 |
1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX16514 | C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29295 | CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29337 | CCCC[N+]1(C)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28872 | CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29285 | CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29343 | CCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX29326 | CCC[N+]1(C)CCCCC1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29329 | CCC[N+]1(C)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29328 | CCCC[N+]1(C)CCCCC1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4170 | C[N+]1(C)CCCCC1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12536 | CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | null | TOX381 | CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | TOX12559 | CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | TOX21201 | CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2292 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | TOX4002 | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | null |
null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX3997 | CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3998 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12688 | CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | TOX25085 | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | null |
0 | 0 | null | null | 0 | 0 | null | 0 | null | null | null | TOX3068 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | null |
0 | 0 | 1 | null | 0 | 0 | null | 0 | null | null | 0 | TOX27830 | CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | null |
0 | 0 | 1 | null | null | 0 | null | null | 0 | null | null | TOX28941 | CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | TOX28554 | CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | null |
0 | 0 | 1 | null | null | null | null | 0 | null | null | 0 | TOX27829 | CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25586 | CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3441 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25558 | CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21709 | Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12 | null |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1135 | Oc1ccc2ccccc2c1/N=N/c1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1231 | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX4436 | COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7594 | Cc1ccc(/N=N/c2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1456 | O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1082 | O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24713 | Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18881 | O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9559 | O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12591 | CC1(C)C(=O)N(Cl)C(=O)N1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9162 | CC1(C)C(=O)N(Br)C(=O)N1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1754 | CC1(C)NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX15341 | CC1(C)C(=O)N(Br)C(=O)N1Br | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4985 | CC1(C)C(=O)N(Cl)C(=O)N1Cl | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX43 | NC(=O)NC1NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX15152 | CC1(C)C(=O)NC(=O)N1CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21368 | CCC1(C)NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28799 | C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28800 | C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2643 | CCC1(CC)C(=O)NC(=O)NC1=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3280 | CCC1(CC)C(=O)NC(=O)N(C)C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX129 | O=C1CC(=O)NC(=O)N1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3630 | C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX81 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 0 |
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