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 | 0 | 0 | 0 | TOX21208 | CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | null |
0 | null | null | null | null | 1 | null | 1 | null | null | null | TOX115 | CCP(CC)(CC)=[Au]S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26540 | OC1OC[C@@H](O)[C@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26819 | CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25855 | CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3745 | OC1OC[C@@H](O)[C@H](O)[C@H]1O | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3021 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29064 | Cc1nc2ccccc2s1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX26182 | CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX4478 | Cc1cc2nc(N)sc2cc1C | 0 |
null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4470 | Nc1nc2c(Cl)cccc2s1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | TOX17570 | CNC(=O)N(C)c1nc2ccccc2s1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4491 | Nc1nc2ccc([N+](=O)[O-])cc2s1 | null |
0 | 1 | null | null | 0 | 0 | 1 | 1 | 1 | 1 | 1 | TOX12647 | N#CSCSc1nc2ccccc2s1 | null |
0 | 0 | 1 | null | 1 | null | 0 | 1 | 0 | 0 | 1 | TOX25192 | Nc1nc2ccc(OC(F)(F)F)cc2s1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | TOX807 | Sc1nc2ccccc2s1 | 1 |
0 | 0 | 1 | null | 0 | 0 | 1 | 0 | 1 | 1 | 0 | TOX6035 | [S-]c1nc2ccccc2s1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4586 | c1ccc2scnc2c1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4467 | Nc1nc2ccccc2s1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1498 | Brc1nc2ccccc2s1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4487 | Cc1cccc2sc(N)nc12 | 1 |
null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4484 | COc1cccc2sc(N)nc12 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4485 | COc1ccc2nc(N)sc2c1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX4481 | CCOc1ccc2nc(N)sc2c1 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | null | 1 | 1 | TOX26178 | CCCOc1ccc2nc(NC(=O)OC)sc2c1 | null |
0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 1 | 1 | 0 | TOX6572 | CC(C)(C)NSc1nc2ccccc2s1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29380 | Nc1nc(Cl)cc(Cl)n1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28719 | CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX407 | CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX26633 | CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX22297 | CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | TOX29143 | Clc1cc(Cl)nc(Cl)n1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29149 | Clc1ccnc(Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21964 | CCOc1cc(OP(=S)(OC)OC)nc(CC)n1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12482 | CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31429 | COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21927 | CCCCc1c(C)nc(NCC)nc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5814 | O=C(O)c1cc(O)nc(O)n1 | 0 |
0 | null | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX21688 | CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25179 | Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12569 | Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17523 | CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1 | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4266 | CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 | null |
null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX17023 | Nc1nc(N)c(N)c(N)n1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2107 | Cc1ncc[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX892 | Cc1ncc([N+](=O)[O-])n1CCO | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | null | TOX700 | N[C@@H](Cc1cnc[nH]1)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3125 | NCCc1cnc[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX329 | CN/C(=N\C#N)NCCSCc1nc[nH]c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX25420 | Cc1ncc([N+](=O)[O-])n1CC(O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX369 | CN(C)N=Nc1nc[nH]c1C(N)=O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3676 | CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21148 | O=C(O)/C=C/c1c[nH]cn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25934 | Cc1ncc([N+](=O)[O-])n1CC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24744 | CCc1nc(C)c[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5617 | Cc1c[nH]cn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25400 | Cn1c([N+](=O)[O-])cnc1COC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28743 | O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25434 | O=C(Cn1ccnc1[N+](=O)[O-])NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX497 | Cc1ncc([N+](=O)[O-])n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9616 | c1c[nH]cn1 | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | TOX26839 | CC(C)c1ncc([N+](=O)[O-])n1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2842 | Cc1ncsc1CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7300 | Cc1cscn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3376 | CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31583 | CCOC(=O)C(=O)c1csc(NC=O)n1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31580 | CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14465 | CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3039 | NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5653 | CC(C)Cc1nccs1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4509 | Nc1nc(CC(=O)O)cs1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4508 | Nc1nccs1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10162 | CC(=O)c1nccs1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26391 | CC(=O)Nc1ncc([N+](=O)[O-])s1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX66 | Nc1ncc([N+](=O)[O-])s1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26341 | CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24382 | Cc1ncsc1CCO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31498 | CCCc1ncc(C(=O)O)s1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27680 | CC(=O)c1sc(C)nc1C | 0 |
1 | null | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX25086 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O | null |
1 | 0 | 0 | 0 | 1 | 1 | null | 0 | null | 0 | 1 | TOX28593 | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX25867 | CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX814 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26458 | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX2366 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | 0 |
0 | null | null | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX2369 | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | 1 |
1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX573 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 0 |
0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | TOX576 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | null | 1 | TOX28911 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31519 | CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12 | 0 |
1 | null | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 1 | TOX28879 | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-] | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31478 | CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | null | 0 | TOX3004 | CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | null | 0 | TOX3001 | CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | null |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | null | TOX3000 | CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12 | null |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX2377 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX767 | CC=Cc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28943 | CC(N)Cc1ccc2c(c1)OCO2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1254 | C=CCc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5693 | C=CCc1cc(OC)c2c(c1)OCO2 | 0 |
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