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 | TOX12327 | CNC(=O)Oc1cccc2c1OC(C)(C)O2 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27161 | CC(=O)CCc1ccc2c(c1)OCO2 | 0 |
1 | 1 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | TOX1267 | Oc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28816 | COc1cc(CC(C)N)cc2c1OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28817 | CC(Cc1ccc2c(c1)OCO2)NO | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28818 | CCNC(C)Cc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX28819 | CNC(C)Cc1ccc2c(c1)OCO2 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23908 | CC(C=O)Cc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | null | 0 | null | TOX1168 | CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1166 | CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | null | TOX5926 | CC(=O)C=Cc1ccc2c(c1)OCO2 | null |
null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5924 | O=Cc1ccc2c(c1)OCO2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5925 | CC(=O)OCc1ccc2c(c1)OCO2 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14227 | CCC(C)OC(=O)N1CCCCC1CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3323 | OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24837 | OCCC1CCCCN1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26821 | CCCC1CCCCN1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9655 | CC1(C)CC(O)CC(C)(C)N1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24926 | CCCCNC1CC(C)(C)NC(C)(C)C1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24411 | CN1C(C)(C)CC(O)CC1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21280 | CC1(C)CC(O)CC(C)(C)N1[O] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1060 | O=NN1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX9195 | CC1CCCNC1 | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX1165 | C1CCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25386 | C[C@H]1CCC[C@@H](C)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23941 | O=CN1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25618 | CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24388 | CC1(C)CC(N)CC(C)(C)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25229 | CN1C(C)(C)CCCC1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6132 | Cn1cnc2c1c(=O)[nH]c(=O)n2C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2975 | Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26343 | CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24768 | Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31585 | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1336 | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3437 | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3031 | Cn1c(=O)c2c(ncn2CCO)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3536 | CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26938 | Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26767 | CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31398 | CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX232 | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25189 | CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25186 | CCCn1c(=O)[nH]c(=O)c2[nH]cnc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24427 | O=CN1CCOCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25670 | CC1(C)CO[C@@H](CC(=O)O)CN1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1056 | O=NN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25376 | N=C(N)NC(=N)N1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24371 | O=S(=O)(O)CCCN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22171 | CCCCCCCCCCCCN1CCOCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9146 | CN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21376 | CCCCCCCCCCCCCN1CC(C)OC(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24947 | C=CC(=O)N1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2090 | OCCN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24408 | NCCN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21521 | NCCCN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5312 | CCN1CCOCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5688 | C1COCCN1 | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 1 | TOX2808 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31643 | Clc1ccc2c(c1)Nc1ccccc1S2 | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26949 | CN(C)CCCN1c2ccccc2Sc2ccccc21 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | 1 | TOX25804 | CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | TOX26183 | CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25399 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27763 | CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3518 | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX3076 | CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | TOX25110 | CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2 | null |
0 | 0 | null | 0 | null | 0 | 0 | 0 | null | null | 0 | TOX26175 | CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25347 | CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1126 | c1ccc2c(c1)Nc1ccccc1S2 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX25187 | CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | null |
0 | 0 | 1 | null | 1 | 0 | null | 1 | 0 | null | 0 | TOX4460 | Nc1ccc(/N=N/c2ccccc2)cc1 | 1 |
1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX838 | Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 | 1 |
1 | 0 | 1 | null | 1 | null | 0 | 1 | null | 1 | 0 | TOX26223 | CCOc1ccc(N=Nc2ccc(N)cc2N)cc1 | null |
0 | null | 1 | null | 1 | 0 | null | 1 | 0 | 1 | 0 | TOX4559 | Nc1ccc(/N=N\c2ccccc2)c(N)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20653 | O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 1 | 1 | null | 0 | TOX22154 | CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1 | 1 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | TOX24538 | CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX123 | c1ccc(N=Nc2ccccc2)cc1 | 0 |
0 | 0 | 1 | null | 1 | null | null | 1 | 0 | null | null | TOX69 | Cc1cc(N=Nc2ccccc2C)ccc1N | 1 |
null | null | null | null | 1 | 0 | null | 1 | 0 | null | 0 | TOX13163 | O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O | 1 |
0 | 0 | 1 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | TOX24642 | CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 | 1 |
0 | 0 | 1 | null | 1 | 1 | null | 1 | 0 | 1 | null | TOX2160 | Oc1ccc(/N=N/c2ccccc2)cc1 | 1 |
null | 0 | null | null | 0 | 0 | null | 1 | 0 | 1 | 0 | TOX399 | Nc1ccc(/N=N/c2ccc(N)cc2)cc1 | 1 |
1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX491 | CN(C)c1ccc(N=Nc2ccccc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17248 | COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28550 | O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | TOX28578 | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28652 | COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX28674 | C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27760 | CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | null | null | null | null | 1 | null | TOX5565 | CNc1ccc(O)cc1.CNc1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27823 | [2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX863 | C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25437 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25391 | CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25794 | CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX25773 | N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7246 | O=C1CCCN1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.