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 | TOX26260 | O=C1CC[C@@H](C(=O)O)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX856 | CN1CCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1440 | C=CN1CCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24491 | NC(=O)CN1CCCC1=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31465 | CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24413 | CCN1CCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24922 | O=C1CCCN1CCO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26510 | CCC(C(N)=O)N1CCCC1=O | 0 |
0 | 0 | 1 | null | null | null | null | 0 | null | null | null | TOX22206 | CCCCCCCCCCCCN1CCCC1=O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31574 | CCOC(=O)CN1CCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16435 | CCCCCCCCN1CCCC1=O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25180 | NC(=O)CN1CC(O)CC1=O | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4465 | Nc1nc2ccccc2[nH]1 | 0 |
0 | null | 1 | null | 1 | 0 | 0 | 1 | 1 | 1 | 1 | TOX2563 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4573 | c1ccc2[nH]cnc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4787 | Cc1nc2ccc(Cl)cc2[nH]1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4574 | NC(=O)Nc1nc2ccccc2[nH]1 | null |
0 | null | null | 0 | 0 | null | 0 | 1 | 0 | 0 | 1 | TOX25625 | CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1 | 1 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | null | null | 1 | TOX3900 | CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX26888 | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25093 | O=C(O)CCc1nc2ccccc2[nH]1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31557 | CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX965 | O=[N+]([O-])c1ccc2[nH]cnc2c1 | 0 |
1 | null | 1 | null | 1 | null | 0 | 1 | null | 1 | 1 | TOX25410 | CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX4729 | COC(=O)Nc1nc2ccccc2[nH]1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25238 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | TOX2967 | C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25755 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31448 | Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26579 | Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O | 0 |
null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX3057 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25890 | CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX127 | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31616 | O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX13105 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | 1 | TOX26602 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F | null |
null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3661 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1305 | O=c1[nH]c(=O)n(C2CCCO2)cc1F | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1175 | CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX10258 | CC1CCCO1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31421 | CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9128 | OCC1CCCO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2191 | C=C(C)C(=O)OCC1CCCO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7397 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3081 | OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | TOX26601 | O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24884 | C=CC(=O)OCC1CCCO1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1328 | C1CCOC1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9300 | CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14549 | CN/C(=N/[N+](=O)[O-])NCC1CCOC1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 1 | 1 | 0 | 0 | 0 | TOX20751 | CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31608 | CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX18 | CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 | 1 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX629 | O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F | null |
0 | 0 | 1 | null | 1 | null | 0 | 0 | 0 | null | 0 | TOX29316 | CC(=O)c1ccc2c(c1)Cc1ccccc1-2 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14729 | COC(=O)C1(O)c2ccccc2-c2ccccc21 | 0 |
1 | 0 | null | null | 1 | 1 | 0 | null | 0 | null | 1 | TOX27569 | Oc1ccc2c(c1)Cc1ccccc1-2 | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX27540 | Oc1ccc2c(c1)-c1ccccc1C2 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4105 | c1ccc2c(c1)Cc1ccccc1-2 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1479 | CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2 | 0 |
1 | null | 1 | null | 1 | null | 0 | 1 | 0 | null | 0 | TOX29079 | Nc1ccc2c(c1)Cc1ccccc1-2 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX971 | O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21299 | CCCCCCC1(C)CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14229 | CCCCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27611 | CCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27618 | CC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX224 | O=C1CCCO1 | 0 |
1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27190 | CCCCCCCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24436 | CC(=O)C1CCOC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27609 | CCCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21298 | CCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27437 | CCCCCCC1CCOC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2109 | CCCCCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14287 | CCCCCCCC1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | TOX2828 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | 0 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | null | 1 | TOX26019 | OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O | 1 |
0 | 0 | 0 | 1 | 0 | 0 | null | null | 0 | 0 | 1 | TOX26437 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | 1 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26842 | COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2560 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3771 | Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25993 | OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX26729 | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31617 | CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX19657 | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2558 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | TOX2559 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24394 | CC(C)(C)C1CCC(=O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24996 | CC1CC(=O)CC(C)(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27195 | CC1CCC(C(C)(C)S)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28173 | CCCC1CCC(=O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24475 | CC(C)[C@H]1CC[C@@H](C)CC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27081 | CC(C)(C)C1CCCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21818 | CCC(C)C1CCCCC1=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27127 | CCC(C)(C)C1CCC(=O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX359 | O=C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24384 | CC(C)[C@@H]1CC[C@@H](C)CC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29324 | CC(=O)C1CCCCC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1530 | O=C1CCCCC1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6514 | O=C1NC(=O)c2ccccc21 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7198 | CN1C(=O)c2ccccc2C1=O | 0 |
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