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 | TOX25961 | CC(N)Cc1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25963 | COc1cc(OC)cc(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX507 | CN(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28521 | CCN(CC)CCOC(=O)c1ccc(N)cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3007 | CCN(CC)C(=O)c1ccc(O)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25210 | CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX25216 | N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 | null |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | TOX25215 | N#CC(C#N)=Cc1ccc(O)c(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26096 | CN(C)CCc1ccc(O)cc1 | 0 |
0 | null | 0 | 1 | null | 0 | null | 0 | null | 1 | null | TOX22478 | Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6981 | CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6984 | Cc1ccc([N+](=O)[O-])cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7858 | CC(C)c1ccccc1C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7852 | Cc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4175 | COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17584 | Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1188 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24791 | CCC(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24979 | NS(=O)(=O)c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX311 | CN(C)C(=O)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7558 | Cc1ccc(S(=O)(=O)N=C=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1726 | NC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | TOX25774 | CC(C)NC(C)Cc1ccc(I)cc1 | null |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX25778 | C#CCN(C)CCCOc1ccc(Cl)cc1Cl | 1 |
0 | null | 0 | null | null | 1 | null | 1 | 1 | null | 1 | TOX319 | N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2187 | Cc1ccc(C)c(O)c1C | 0 |
null | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX13008 | O=C=Nc1ccc(Cl)c(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25515 | CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7072 | [O-]c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21512 | NC(=O)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21518 | COc1ccc(CCO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26153 | NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27203 | CCC(=O)OCCOc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27201 | COc1cc(C=O)ccc1OC(=O)C(C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31497 | O=C(CCCl)NCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10588 | CNCC(O)c1ccc(O)cc1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 0 | TOX293 | O=C(CCl)c1ccccc1 | 1 |
0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21850 | COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20001 | COC(=O)c1ccccc1C(=O)O | 0 |
0 | 1 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | TOX294 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20002 | CCCCOC(=O)c1ccccc1C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX296 | Nc1ccc(Cl)cc1 | 0 |
0 | null | 0 | null | null | 0 | null | 0 | 1 | null | 1 | TOX20269 | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C | 1 |
0 | null | 0 | null | null | 1 | null | null | 1 | 1 | 1 | TOX20268 | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C | 1 |
0 | 0 | null | null | null | null | 0 | 0 | 0 | null | 0 | TOX20265 | CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3973 | CSc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3977 | Cc1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3974 | CS(=O)(=O)c1ccc(Cl)cc1 | 0 |
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX749 | CC(C)COC(=O)c1ccc(O)cc1 | null |
0 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | 1 | null | TOX24581 | CCc1ccc(O)c(C(C)(C)C)c1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24582 | Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24584 | C#CCN(C)[C@H](C)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24587 | CCN(CCC#N)c1ccccc1 | 0 |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27859 | CCCCCCCCCCCCOC(=O)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX298 | Clc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26524 | CCN(CC)C(=O)c1cccnc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26526 | CCOC(=O)c1cccnc1 | 0 |
0 | null | 1 | null | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX18317 | Oc1nc(Cl)c(Cl)cc1Cl | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12379 | CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26715 | Nc1ccncc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20289 | O=C(O)c1cccc(Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21080 | CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25088 | Cc1ncc(CO)c(CN)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10780 | Cc1ncc(CO)c(CO)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24421 | CC(=O)c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24424 | NCc1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4810 | Clc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26245 | CCCCCCOC(=O)c1cccnc1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX3085 | CCCCc1ccc(C(=O)O)nc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26739 | NCCNC(=O)c1ccc(Cl)cn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26733 | CCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2043 | O=C(O)c1cccc(C(=O)O)n1 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24509 | O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX308 | ClCc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX309 | ClCc1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25120 | CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14627 | Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31543 | O=C(O)c1ccc(O)nc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24767 | OCCc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1843 | N#Cc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24369 | CN(C)c1ccncc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25682 | CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | TOX2179 | Clc1nc(Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12579 | CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27461 | Nc1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24720 | Cc1ccnc(N)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX14300 | CC(=NC#N)N(C)Cc1ccc(Cl)nc1 | 0 |
0 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX14303 | CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4216 | Clc1cccc(C(Cl)(Cl)Cl)n1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31407 | C/C(=N/NC(=O)c1ccncc1)C(=O)O | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX933 | NNC(=O)c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX932 | O=C(O)c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29338 | CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31424 | CCCCOCCOC(=O)c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4505 | Nc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7262 | c1ccncc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26594 | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | 0 |
0 | 0 | 1 | null | null | 0 | null | null | 1 | null | 0 | TOX24781 | Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26885 | O=C(NNCS(=O)(=O)[O-])c1ccncc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX755 | NNC(=O)c1ccncc1 | 0 |
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