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 | TOX29367 | c1ccc2cnncc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29162 | Clc1nnc(Cl)c2ccccc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4504 | Nc1cccc2c(O)nnc(O)c12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2935 | NNc1nnc(NN)c2ccccc12 | 0 |
0 | 0 | 1 | null | 1 | null | 0 | 0 | 1 | 0 | 0 | TOX24645 | NNc1nncc2ccccc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24664 | CCOC(=O)NNc1nncc2ccccc12 | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3049 | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28860 | CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | TOX28856 | CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | TOX28857 | CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28855 | CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX28858 | CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6267 | Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1 | null |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX4701 | CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1391 | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4861 | Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | null |
0 | null | 1 | 1 | 1 | 0 | 0 | 0 | null | null | 0 | TOX12192 | Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C | 1 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1952 | O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX6266 | O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO | 0 |
0 | 1 | 0 | null | null | 1 | 1 | 1 | null | 0 | null | TOX24936 | C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4993 | O=c1[nH]c(=O)n(Cl)c(=O)n1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24896 | CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6523 | O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6175 | C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O | 0 |
0 | 0 | 1 | null | 1 | 0 | null | 0 | 1 | null | 0 | TOX3950 | CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7414 | CC1(C)Cc2cccc(O)c2O1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX249 | CNC(=O)Oc1cccc2c1OC(C)(C)C2 | 0 |
0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX14580 | CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24715 | CC1(C)Cc2cccc(N)c2O1 | 0 |
0 | null | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX21622 | CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25536 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | 0 |
null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28962 | CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX321 | C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27805 | CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX552 | CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27795 | CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7870 | CCCCCCCCCCC=CC1CC(=O)OC1=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21373 | CCCCCC=CCC1CC(=O)OC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1287 | O=C1CCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX5217 | CCCCCCCCC/C=C/CC1CC(=O)OC1=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7948 | CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7905 | C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX22633 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | TOX20738 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX26942 | CNCCCN1c2ccccc2CCc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX25315 | CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX28640 | CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2 | null |
0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | TOX29374 | c1ccc2c(c1)CCc1ccccc1N2 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4049 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX14357 | O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14355 | O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22440 | O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F | 0 |
0 | null | 0 | null | 0 | null | 0 | 0 | null | 0 | null | TOX14773 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3283 | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3307 | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX3231 | CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | null |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX26323 | C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | TOX26320 | CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX480 | CC(=O)OC1CC(C)OC(C)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24949 | CCC1(CO)COCOC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24967 | OCC1(CO)COCOC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26251 | OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX24560 | O=[N+]([O-])C1(Br)COCOC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26864 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28525 | NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26597 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28501 | NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28878 | NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX23761 | O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 | 1 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | 1 | 1 | TOX28610 | O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5040 | CCN(C(=O)N(CC)c1ccccc1)c1ccccc1 | null |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | 1 | 1 | TOX6214 | O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5183 | O=C(Nc1ccccc1)Nc1ccccc1 | null |
0 | 0 | 1 | 1 | null | null | 0 | 0 | 1 | 1 | null | TOX425 | O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3472 | CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O | 0 |
0 | 0 | 1 | 0 | null | null | 0 | 0 | null | null | 1 | TOX1715 | CC1=CC(=O)c2ccccc2C1=O | 1 |
0 | null | 1 | 0 | null | null | null | 0 | 0 | 1 | 1 | TOX29390 | CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28895 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25351 | COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3616 | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26390 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3607 | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3608 | COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX341 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27825 | C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26760 | CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28835 | CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26327 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28516 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26084 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2754 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26991 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26643 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1 | null |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX27099 | CCCCCCC1CCCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24496 | CCCCCC1CCCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24438 | O=C1CCCCO1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX27164 | CCCC1CCCC(=O)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6549 | O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
0 | 1 | null | 1 | 1 | 1 | null | 1 | 0 | 1 | 1 | TOX2883 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | null |
0 | 1 | null | 1 | null | 1 | null | 1 | null | 1 | 1 | TOX2742 | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | null |
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