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 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26758 | CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28829 | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26063 | COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3024 | CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31466 | CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1 | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | 1 | 0 | TOX1478 | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | 1 |
1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX614 | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1 |
1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 1 | 0 | TOX2574 | C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | null |
0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 0 | TOX25810 | O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2690 | O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX14150 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX28988 | Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1 | null |
null | null | 0 | null | null | 0 | null | null | 0 | 1 | null | TOX2897 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 | null |
null | null | 0 | null | null | null | null | null | null | 1 | 1 | TOX3198 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null |
null | null | 0 | null | null | 0 | null | null | null | 1 | 1 | TOX3196 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null |
null | null | 0 | null | null | 0 | 1 | null | null | 1 | 1 | TOX3197 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null |
0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | null | TOX20745 | CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28600 | N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26585 | O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1 | 0 |
0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX28980 | N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1 | null |
0 | 0 | null | null | null | null | 0 | 0 | 1 | 1 | null | TOX1283 | C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31477 | CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6488 | C=C1C2CCC(C2)C1(C)C | 0 |
0 | null | 0 | null | 1 | 1 | null | 0 | 1 | 1 | null | TOX1368 | C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX147 | c1ccc2[nH]nnc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24627 | On1nnc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | TOX27450 | Clc1ccc2[nH]nnc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6171 | Cc1cccc2[nH]nnc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25506 | O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3033 | CCOC(=O)c1cncn1C(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25707 | COC(=O)c1cncn1C(C)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31599 | CCCOC(=O)c1cncn1C(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3435 | CCCC(C)C1(CC)C(=O)N=C(O)NC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX128 | CCC1(CC)C(=O)N=C([O-])NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1744 | CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25988 | C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | null | TOX24536 | CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C | 0 |
0 | 0 | null | 1 | null | 1 | 0 | null | 0 | null | 0 | TOX24519 | Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX21774 | Oc1ccc(Cl)c2c1CCC2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27826 | C#CCN[C@@H]1CCc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25428 | CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27780 | CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28660 | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28603 | CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 | null |
0 | 0 | null | 1 | null | 0 | 0 | null | 0 | null | 0 | TOX6065 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1 | 0 |
0 | 1 | 1 | 1 | null | 1 | 1 | 0 | 1 | 1 | null | TOX653 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31594 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1 | 0 |
0 | null | null | null | null | null | null | 1 | null | 1 | null | TOX28626 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25935 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25527 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26714 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17680 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX3980 | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3864 | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4101 | COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4345 | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26287 | Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24686 | COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX25898 | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | null |
1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26727 | CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27701 | Cc1occc(=O)c1OC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20236 | O=c1cc(CO)occ1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5523 | Cc1occc(=O)c1O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21516 | CCc1occc(=O)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24934 | CN1C(=O)N(C)C(O)C1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX602 | O=C1NCCN1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24706 | NCCN1CCNC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9260 | O=C1NCCN1CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26471 | CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3387 | CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2958 | CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24654 | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX4259 | CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2813 | O=c1[nH]c2cc(Cl)ccc2o1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21545 | O=c1[nH]c2ccc(Cl)cc2o1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29280 | O=c1[nH]c2ccccc2o1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21237 | CC1=CC=C(C(C)C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29357 | CC1=C(C=O)C(C)(C)CC=C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27593 | CC1=CCC(C(C)C)C=C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27053 | CC1=CC[C@H](C(C)C)C=C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26846 | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20130 | COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25608 | COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25578 | O=C(O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6513 | O=C1NC(=O)C2CC=CCC12 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 1 | 1 | TOX243 | O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl | 1 |
0 | null | 0 | null | 1 | null | null | null | 1 | 1 | null | TOX242 | O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21220 | O=C1NC(=O)[C@@H]2CC=CC[C@H]12 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26185 | COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25002 | COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC | 0 |
0 | 0 | 1 | null | null | null | null | 1 | null | null | null | TOX26272 | O=C(N/N=C/c1ccccc1O)c1ccncc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26292 | O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1 | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26433 | CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX26628 | CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25328 | CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX28968 | O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21446 | OC1CCCCC1c1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX28827 | NC1(c2ccccc2)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3691 | COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1 | 0 |
0 | null | 0 | null | null | 0 | null | 0 | null | 1 | 0 | TOX4064 | O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1 | null |
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