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 | null | null | null | 0 | null | 1 | 0 | null | 1 | TOX5757 | CN(CCCl)CCCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1438 | C=C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9224 | N=C(N)S(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1431 | C=COC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1403 | COP(=O)(OC)OC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24809 | CCC(C)(O)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24804 | CC(=O)NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX24802 | CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7103 | C=C(C)C(=O)OCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7104 | CCCCCCCCCCCCCCCC(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7109 | NCCCCCCNCCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24771 | CC(CC(C)C)=NO | 0 |
0 | 0 | 0 | null | 0 | 0 | 1 | 0 | null | 0 | 0 | TOX24776 | C=CC(=O)OCCC#N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13825 | CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24463 | C=C[Si](OCC)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX354 | N#CNC(=N)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29078 | CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29071 | CC(=O)C(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1199 | CCCCN(CC)C(=O)SCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20316 | Cl[Ni]Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26420 | CCCCNC(=N)NC(=N)N | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX7487 | CCOP(=S)(Cl)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7486 | COP(=S)(Cl)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27599 | CCCCCCOC(=O)C(C)CC | 0 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 1 | 1 | 1 | TOX24161 | Cl[Sb](Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9359 | COCC(C)N | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1086 | CNC(=O)ON=C(SC)C(=O)N(C)C | 0 |
0 | null | null | null | null | null | null | null | null | 1 | null | TOX27920 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6448 | CCC(CO)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2284 | CCC(C)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6441 | COC(C)(C)OC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX6444 | CC(CO)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX980 | CCC[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX981 | CC(C)[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX982 | O=C(O)CC[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25345 | CC[C@@H](CO)NCCN[C@@H](CC)CO | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX181 | O=[Bi]Cl | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX7716 | CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC | 0 |
0 | null | 0 | null | null | null | null | 0 | null | 1 | null | TOX7714 | CCCCCCCC/C=C\CCCCCCCCOCCO | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7713 | CCCCCCCC/C=C\CCCCCCCC(=O)OCCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17303 | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14903 | [Br-].[Na+] | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21437 | CC(CO)(CO)[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21436 | CCC(C)(C)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27107 | CC(CC=O)CC(C)(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | TOX27103 | CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-] | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | TOX22169 | CCCCCCCCCCCCCOP(=O)(O)O | null |
0 | 1 | 0 | null | 0 | 1 | null | 1 | null | null | 0 | TOX5342 | N#C/C=C/C#N | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5085 | CC(C)NC(C)C | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX5086 | CC(C)N=C=NC(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5080 | CC(C)CC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21852 | O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9275 | CC[C@@H](N)CO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX28950 | CC=C(CC)C(=O)NC(N)=O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1415 | CC(O)CN(CC(C)O)CC(C)O | 0 |
0 | 0 | 0 | null | 0 | null | 1 | 0 | 0 | 0 | 0 | TOX2143 | C=CC(=O)OCC(C)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24753 | CC(C)=CCCC(C)C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24757 | CC(C)CCOC(=O)CC(C)C | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX23902 | CCCCN(CCCC)C(=O)N(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX370 | CN(C)NC(=O)CCC(=O)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21224 | OCCCCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16226 | CCCCCCCCOS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16229 | CCCCCCCCCCOS(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26998 | CCCCP(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26994 | CCOC(=N)CC(=O)OCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26440 | N[C@@H](CSCCCO)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX28664 | N=C(N)NCCCCNC(=N)N | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX28667 | CCN(CC)N(O)N=O.CCNCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28666 | O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | 0 |
0 | 0 | null | null | null | null | null | null | null | null | null | TOX27902 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.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 | TOX1607 | CCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1605 | O=C(O)CCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1604 | CCCCCC=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1603 | CCCCCC/C=C/CCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1602 | CCCCCCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1601 | O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1600 | CCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1608 | CCCC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6461 | CC(C)C#N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX969 | CC[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX967 | CCCC[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13161 | CNC(=O)O/N=C/C(C)(C)S(C)=O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX14672 | II | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3603 | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3602 | O=C(O)CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7656 | CCCCC(CC)COC(=O)CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7652 | C=CC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7650 | C=CC[N+](C)(C)CC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | null | TOX15784 | CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | null | 0 | TOX15783 | COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7658 | CCCCCCCCS(=O)(=O)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14924 | O=C([O-])C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21418 | CCC(CC)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21417 | CCC(CO)(CO)[N+](=O)[O-] | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21416 | CCC(CC)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21412 | O=C(CCl)NCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27474 | SCCCCCCCCS | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5478 | CC(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5474 | C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6927 | CCCCCCCCCCCCCCN(C)C | 0 |
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