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 | null | 0 | null | null | null | null | null | null | 1 | null | TOX18864 | CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31393 | CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3174 | CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9223 | Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C | 0 |
0 | 0 | null | 0 | 1 | 1 | null | 0 | 0 | 1 | 0 | TOX182 | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 1 | null | TOX373 | Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX372 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX375 | Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26442 | C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26294 | CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24678 | Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | 0 | TOX3660 | CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26832 | CBr.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4196 | O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | null | null | null | TOX28166 | CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX28838 | CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27770 | CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9327 | C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26117 | C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX3687 | Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | 0 |
0 | null | 0 | null | 1 | 1 | null | 0 | 0 | null | 1 | TOX27949 | Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25792 | CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 1 | null | TOX865 | Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX501 | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | null | TOX21308 | OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | null |
0 | null | null | null | null | null | null | null | 1 | 1 | null | TOX9602 | CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C | null |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 1 | TOX299 | CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX14833 | O=C([O-])Cc1cccc2ccccc12 | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | null | null | 1 | TOX26236 | CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21703 | CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22394 | O=S(=O)([O-])c1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX28591 | CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24743 | Nc1ccc2cc(S(=O)(=O)O)ccc2c1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX922 | Nc1ccc2ccccc2c1S(=O)(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX877 | Cc1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX878 | Cc1ccc2ccccc2c1 | null |
0 | null | null | null | null | null | null | null | null | null | null | TOX26837 | CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12759 | Oc1ccc(O)c2c(O)cccc12 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21442 | O=S(=O)([O-])c1ccc2ccccc2c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5761 | Cc1ccc2ccccc2c1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9211 | O=C(O)c1ccc2cc(C(=O)O)ccc2c1 | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | null | null | null | TOX17730 | O=C(O)c1cc(O)c2ccccc2c1O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX978 | O=[N+]([O-])c1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24392 | COc1ccc2ccccc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7600 | Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9201 | O=S(=O)([O-])c1ccc2cc(O)ccc2c1 | 0 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX3247 | Cc1cc(O)c2ccccc2c1O | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4211 | CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5130 | Cc1ccc2ccccc2c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX919 | NC(=S)Nc1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX913 | c1ccc2ccccc2c1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 1 | TOX917 | NCCNc1cccc2ccccc12 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX916 | Nc1cccc2c(N)cccc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX915 | O=C(O)Cc1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX914 | NC(=O)Cc1cccc2ccccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24537 | CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1 | 1 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX9312 | O=C(O)c1ccc2cc(O)ccc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX247 | CNC(=O)Oc1cccc2ccccc12 | 1 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9187 | Cc1ccc2cc(C)ccc2c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1193 | CC(C)NCC(O)c1ccc2ccccc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24788 | O=S(=O)(O)c1ccc2ccccc2c1 | 0 |
0 | 0 | 1 | null | null | 0 | null | null | null | 1 | null | TOX5696 | Nc1ccc(N)c2ccccc12 | null |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX7061 | Oc1ccc2ccccc2c1 | 1 |
0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22195 | O=C(O)COc1ccc2ccccc2c1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26240 | COc1ccc(C(=O)CCC(=O)O)c2ccccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28760 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1793 | Oc1cccc2ccccc12 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31510 | COc1ccc2cc(C=O)ccc2c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX15423 | Cc1ccc(C)c2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20686 | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25304 | CC(C)NC[C@@H](O)COc1cccc2ccccc12 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6547 | Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4791 | Clc1cccc2ccccc12 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX9202 | COC(=O)c1ccc2cc(C(=O)OC)ccc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX14583 | CCOC(=O)Cc1cccc2ccccc12 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 1 | 1 | TOX6520 | Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX1198 | CC(C)NCC(O)COc1cccc2ccccc12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31431 | COc1ccc2cccc(CCNC(C)=O)c2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22143 | COC(=O)Cc1cccc2ccccc12 | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | TOX25472 | COc1ccc2cc(CCC(C)=O)ccc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21389 | CC(=O)c1ccc2ccccc2c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15272 | CC(C)c1ccc2cc(C(C)C)ccc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX920 | Nc1cccc2ccccc12 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX921 | Nc1ccc2ccccc2c1 | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25904 | COc1ccc2cc([C@H](C)CO)ccc2c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3640 | CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 | null |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX6560 | O=C(O)c1cc2ccccc2cc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2415 | Cc1ccc2c(C)cccc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26119 | CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24543 | O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25576 | COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | 0 |
0 | null | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX5166 | O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5167 | O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5164 | O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5165 | O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3971 | Clc1ccc2ccccc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9733 | CC(C)[C@H]1CC[C@H](C)C[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9575 | C=COCC1CCC(CO)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24933 | O=C=NCC1CCCC(CN=C=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27244 | OCCCC1CCCCC1 | 0 |
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