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 | TOX4878 | N#CC1(O)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27039 | CCNC(=O)C1CC(C)CCC1C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3526 | CNC(C)CC1CCCCC1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX20716 | CCC(C)(C)C1CCC(O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7503 | CC1(C)CC(N)CC(C)(CN)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7974 | CC(=O)OC1CCC(C(C)(C)C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX74 | NCC1(CC(=O)O)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21815 | CC1CC(O)CC(C)(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24990 | C=C(C)C(=O)OC1CC(C)CC(C)(C)C1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX686 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21809 | O=S(=O)(O)NC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1442 | OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7301 | NC1CCCCC1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24488 | N#CC1(N)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25350 | NCC1CCC(C(=O)O)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3996 | NC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3146 | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX5464 | O=C=NC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3826 | CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21238 | NCC1CCCC(CN)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27643 | CC(O)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28179 | CCCCC1CCC(O)CC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3222 | O=NN(CCCl)C(=O)NC1CCCCC1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4947 | BrCC(Br)C1CCC(Br)C(Br)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7416 | SC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1923 | C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27116 | C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25787 | CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | TOX5501 | CC1CCC(C(C)CS)CC1S | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24573 | CCC(C)(C)C1CCCCC1OC(C)=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6623 | CC(C)(C)C1CCC(O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27682 | CC(=O)CC(C)(C)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1894 | OC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1772 | CC1(N)CCC(C(C)(C)N)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24604 | C=COCC1CCC(COC=C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX805 | CC1CCC(C(C)C)C(O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27395 | CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1757 | C#CC1(O)CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16105 | CC(=O)OC1CCCCC1C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1799 | CCN(CC)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6566 | COC(=O)C1CCC(C(=O)OC)CC1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27149 | CC(C)C1CCC(O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21813 | CC1CCC(CO)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21209 | C=C(C)C1CCC(C)(O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX355 | O=S(=O)([O-])NC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24755 | C=CCOC(=O)CCC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX6633 | CN(C)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6712 | OCC1CCC(CO)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9255 | COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3643 | CC1(O)CCC(C(C)(C)O)CC1 | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28162 | CCC(C)(C)C1CCC(OC)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27188 | CC(=O)OCCC1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27570 | C[C@H]1C[C@@H](O)CC(C)(C)C1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX687 | ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX685 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX684 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24799 | CC(C)(C)C1CCCCC1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2180 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12356 | CCSC(=O)N(CC)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29089 | CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29087 | CCCCn1cc[n+](C)c1.F[B-](F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29083 | CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | null | 0 | 1 | null | null | null | 0 | null | 1 | null | TOX29085 | CCCCCCCCCCCCCCn1cc[n+](C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29300 | CCn1cc[n+](C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29063 | CCCn1cc[n+](C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29088 | CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | null |
0 | null | 0 | 1 | null | null | null | 0 | 0 | 1 | null | TOX29084 | CCCCCCCCCCn1cc[n+](C)c1 | 1 |
0 | 0 | 0 | 1 | null | null | 0 | null | 0 | 1 | null | TOX27919 | CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29090 | CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29142 | C[n+]1ccn(CCO)c1.F[B-](F)(F)F | 0 |
0 | null | 0 | null | null | 0 | null | 0 | 0 | null | 0 | TOX29146 | CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 1 |
0 | 0 | 0 | 1 | null | null | 0 | null | 0 | null | null | TOX27931 | CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11461 | CCCCn1cc[n+](C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27907 | CCCCn1cc[n+](C)c1C | null |
0 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | null | null | TOX27889 | CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 1 |
0 | null | null | 1 | null | null | null | null | null | 1 | null | TOX29109 | CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29108 | CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29107 | CCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29103 | CCCn1cc[n+](C)c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX29289 | CCCCCCCCCCCCn1cc[n+](C)c1 | 0 |
0 | null | null | 1 | null | null | null | null | 1 | 1 | null | TOX29311 | CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29122 | CCn1cc[n+](C)c1C.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX27847 | CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27848 | C[n+]1ccn(CCO)c1 | null |
0 | 0 | 0 | 1 | null | null | 0 | null | 0 | 1 | null | TOX27849 | CCCCCCCCn1cc[n+](C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27860 | CCn1cc[n+](C)c1.N#C[S-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29091 | CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | null | 0 | 1 | null | null | null | null | null | null | null | TOX27899 | CCCCCCCCCCCCCCCCn1cc[n+](C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29315 | CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29266 | CCn1cc[n+](C)c1.COS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27941 | CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27940 | CCn1cc[n+](C)c1.N#CN=C=[N-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27943 | CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27946 | COP(=O)([O-])OC.Cn1cc[n+](C)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29074 | CCn1cc[n+](C)c1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | TOX27927 | CCCCCCn1cc[n+](C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27923 | CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | null | null | 1 | null | null | 0 | null | 0 | 1 | null | TOX27922 | CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27904 | C=CCn1cc[n+](C)c1 | 0 |
0 | null | 0 | 1 | null | null | null | null | null | null | null | TOX29153 | CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 1 |
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