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 | 1 | 0 | 0 | 0 | null | null | 0 | 1 | 0 | TOX22509 | CC(C)CC(=O)C1C(=O)c2ccccc2C1=O | 0 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX5716 | O=C1c2ccccc2C(=O)C1(O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24132 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25939 | O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26599 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31468 | O=c1[nH]c2ccccc2n1C1CCNCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31553 | O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31555 | CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | 1 |
1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3260 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26823 | CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C | 1 |
1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1185 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28864 | CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28861 | CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1 | 1 |
0 | 0 | null | 0 | null | 0 | null | 0 | 0 | null | 0 | TOX28854 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3611 | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25265 | Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28622 | CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25469 | CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3670 | O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | null |
0 | null | null | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX3665 | CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25463 | CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3183 | COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O | null |
1 | 0 | 0 | null | 1 | null | 0 | 0 | null | 0 | 0 | TOX28530 | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O | null |
0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX12553 | CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5315 | CCN(Cc1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9136 | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25883 | CN(C)CCCO[C@H]1[C@@H](C(O)CO)O[C@@H]2OC(C)(C)O[C@H]12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26575 | OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX88 | OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX24663 | CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX21715 | COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1234 | Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | null | 0 | TOX12572 | C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O | null |
0 | 0 | 0 | null | null | 0 | null | 0 | null | null | null | TOX19336 | C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O | null |
0 | 0 | 0 | null | null | 0 | null | 0 | 1 | null | null | TOX15180 | C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O | null |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 1 | 0 | TOX621 | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX2301 | CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX12667 | CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX2540 | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31633 | COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | null |
0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX740 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24355 | c1ccc(CNCc2ccccc2)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24702 | ON(Cc1ccccc1)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26238 | CN(Cc1ccccc1)Cc1ccccc1 | null |
0 | 0 | 1 | 1 | null | 1 | null | 0 | 0 | 1 | 0 | TOX1237 | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 0 |
0 | null | 1 | null | 0 | 0 | null | 0 | null | 1 | 0 | TOX383 | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | null |
0 | null | null | 0 | 0 | 0 | null | null | null | null | 0 | TOX3629 | CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | TOX1233 | O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12 | 0 |
1 | 0 | 1 | 0 | null | 0 | 0 | 0 | null | null | null | TOX2814 | O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12 | null |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX5234 | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX23913 | COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26165 | [O-][n+]1cc[n+]([O-])c2ccccc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20726 | Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5409 | COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX3385 | COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25611 | COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27444 | Cc1ccc2c(c1)CCCN2 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22365 | CCOc1ccc2c(c1)C(C)CC(C)(C)N2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3398 | CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21423 | C=CN1CCCCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX240 | O=C1CCCCCN1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | TOX22086 | CCCCCCCCCCCCN1CCCCCC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21426 | C1=COCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | TOX7570 | COC1CCC=CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3749 | CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX421 | Cl[C@H]1OCCO[C@@H]1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX533 | C1COCCO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18824 | OC1OCCOC1O | 0 |
1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX2562 | Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O | null |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX28801 | Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX3279 | Cc1ccccc1-n1c(C)nc2ccccc2c1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20651 | CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3 | null |
0 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | TOX22681 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31610 | CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | 0 |
0 | null | 0 | null | 0 | null | 0 | 1 | null | null | null | TOX29067 | O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
0 | null | 0 | null | 0 | 0 | null | 0 | 1 | 1 | 1 | TOX3586 | CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1 | 1 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX26152 | COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29274 | Cn1cnc2c(=O)nc(N)[nH]c21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26491 | Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26784 | CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21 | null |
0 | 0 | 0 | null | 1 | null | 0 | 0 | null | 1 | 1 | TOX17712 | CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX11531 | CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2439 | O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25800 | COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25438 | C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25419 | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 1 | TOX25910 | N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28896 | CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3481 | CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27363 | COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX25744 | OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25656 | CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 0 |
0 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | null | null | TOX29004 | CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3624 | CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 | 1 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20246 | CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28757 | O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26551 | NC(=O)C1c2ccccc2CCc2ccccc21 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2715 | CC(CC1c2ccccc2CCc2ccccc21)CN(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4316 | CNC(=O)N(C)c1nnc(C(C)(C)C)s1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2544 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0 |
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