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 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24578 | Cc1ccc(C)c(S(=O)(=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24571 | CC(C)c1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25992 | C[C@@H]([C@H](O)c1ccccc1)N(C)C | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | null | TOX2360 | CC(C)(C)CC(C)(C)c1ccc(O)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25697 | CC(=O)NC(Cc1ccccc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3011 | CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22507 | NC(=O)Nc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26558 | Cc1ccc(Cl)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6994 | CCCCCCCCCCCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7866 | CCc1ccccc1CC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4102 | CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4100 | CCOC(=O)COC(=O)c1ccccc1C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27684 | C/C=C(\C)C(=O)OCCc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21699 | C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27064 | O=C(O)CCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27065 | COc1ccccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27060 | COc1cccc(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX24901 | C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2628 | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX25341 | CCCNC(C)(C)COC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22422 | OCC(O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1717 | Cc1cc(O)ccc1Cl | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 1 | TOX1716 | Oc1c(Cl)cc(Cl)c(Cl)c1Cl | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25763 | COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2193 | C=C(C)C(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12614 | CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | null | 0 | TOX12613 | COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25500 | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5570 | CNC(=O)c1ccccc1 | 1 |
0 | null | 0 | null | null | null | null | null | null | 1 | null | TOX21502 | Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21507 | COc1ccc(Cl)cc1C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX288 | Cc1cc(Cl)ccc1N | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31480 | NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX8040 | CCC(CC)Nc1ccc(C)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3150 | CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX20290 | CON(C)C(=O)Nc1ccc(Br)c(Cl)c1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20296 | O=C(O)c1c(Cl)ccc(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4512 | Nc1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX24595 | CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1 | 0 |
0 | 0 | 1 | null | 1 | 1 | 0 | 1 | 0 | 1 | null | TOX27863 | CCCCCOC(=O)c1ccc(O)cc1 | null |
0 | 0 | 0 | null | 1 | 1 | null | 0 | null | 1 | null | TOX27861 | CCCCCCCCCOC(=O)c1ccc(O)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5064 | Nc1ccc(F)cc1F | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5068 | CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC | 0 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX3036 | CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C | null |
0 | 0 | 0 | null | null | null | 0 | 0 | null | 1 | null | TOX6602 | CC(C)(C)c1ccc(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12405 | CNC(=O)Oc1cccc(N=CN(C)C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX287 | Cc1ccc(Cl)cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX286 | Cc1ccc(N)cc1Cl | 0 |
0 | null | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX284 | Nc1ccc(N)c(Cl)c1 | 1 |
1 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | TOX283 | Nc1ccc(Cl)cc1N | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX282 | Nc1ccc(Cl)c(N)c1 | null |
null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX280 | O=[N+]([O-])c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22198 | CCCCNS(=O)(=O)c1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7803 | CCN(CCN)c1cccc(C)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7806 | O=C([O-])CNc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3292 | CNC(C)Cc1ccccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21828 | COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27662 | Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4128 | Brc1c(Br)c(Br)c(Br)c(Br)c1Br | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27001 | COC(Cc1ccccc1)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2978 | CC[N+](C)(C)c1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5659 | COC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25748 | CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25741 | COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX14250 | CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX28246 | CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28245 | CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25521 | O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7390 | O=S(=O)(O)c1ccccc1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3730 | N[C@@H](Cc1ccc(O)cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24435 | CCN(CC)CCOC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24437 | Nc1cc(N)cc(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12365 | N#Cc1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX143 | O=C(O)c1ccccc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX148 | ClC(Cl)(Cl)c1ccccc1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX149 | NNC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX828 | COc1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5896 | C[C@@H](N)[C@@H](O)c1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | TOX6811 | Sc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26270 | CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26275 | NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX20720 | Nc1cc(Cl)c(O)c(Cl)c1 | 1 |
0 | null | 0 | null | null | 1 | 1 | null | 1 | null | null | TOX20725 | O=C(O)c1ccc([Hg]Cl)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2086 | NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1544 | Oc1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27493 | COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27497 | CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7259 | N#Cc1cccc(C#N)c1 | 0 |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX24607 | CCC(C)OC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24606 | Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24609 | N#Cc1c(F)cccc1F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2014 | COc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX6664 | SCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX2420 | NCCc1ccc(O)c(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26045 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1236 | Nc1ccc(NCCO)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27648 | CC(=O)OCCCc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27649 | COc1ccc(COC=O)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27027 | CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | TOX2833 | CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 | 0 |
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