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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | null | null | null | 1 | 1 | null | 0 | 0 | 1 | null | TOX2393 | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26181 | CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | TOX25184 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3187 | CNC1(c2ccccc2Cl)CCCCC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28673 | CN[C@@]1(c2ccccc2Cl)CCCCC1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27787 | CN[C@]1(c2ccccc2Cl)CCCCC1=O | null |
0 | 0 | null | null | null | 0 | 0 | null | null | null | 0 | TOX6268 | Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O | null |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX2816 | Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | TOX2815 | Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX760 | O=P1(NCCCl)OCCCN1CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28984 | O=P1(N(CCCl)CCCl)NC(OO)CCO1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4888 | O=P1(N(CCCl)CCCl)NCCCO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27261 | CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | 1 |
0 | null | null | null | 0 | 0 | null | 0 | 1 | 1 | null | TOX12523 | O=c1[nH]sc2ccccc12 | null |
null | null | null | null | null | null | null | null | 1 | null | null | TOX31598 | O=c1[nH]sc2cc(Cl)ccc12 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26644 | O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25293 | CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 | null |
0 | null | 0 | 0 | 1 | 1 | null | 0 | 0 | 0 | 0 | TOX782 | O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5886 | CCOC(=O)C1OC1c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1286 | c1ccc(C2CO2)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX591 | CCOC(=O)C1OC1(C)c1ccccc1 | null |
0 | null | null | 1 | 0 | null | 0 | 0 | 1 | 0 | null | TOX25447 | Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | TOX3319 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | null |
0 | null | 1 | 1 | 0 | null | 0 | 0 | 1 | null | null | TOX5226 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4287 | CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14664 | COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14665 | CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O | 0 |
0 | 0 | 1 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4280 | CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21613 | Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21913 | CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28633 | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1 | null |
0 | null | 0 | null | null | 0 | null | 1 | null | null | 1 | TOX26807 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX253 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21721 | O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1 | 1 |
null | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 1 | 0 | TOX4906 | O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | TOX24503 | O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3193 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25984 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23892 | O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | 0 |
0 | null | null | 0 | 0 | 0 | 0 | null | null | null | 0 | TOX23895 | Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | null |
0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 0 | TOX25614 | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | TOX26322 | CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O | null |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | null | TOX13539 | C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 |
0 | 0 | 0 | null | 1 | 0 | null | 0 | 1 | 0 | 1 | TOX13538 | C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2732 | CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28285 | CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21 | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3667 | C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX563 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28605 | CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26326 | CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31476 | CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25342 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25392 | COc1c2c(cc3c1OCO3)CCN(C)C2 | 0 |
0 | null | 0 | 0 | 0 | null | null | 0 | null | 0 | null | TOX27854 | CN1CCc2cc3c(cc2C1O)OCO3 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX18808 | C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7205 | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX24731 | O=C1NC(=O)c2cccc3cccc1c23 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25655 | O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20129 | Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3194 | Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1 | 0 |
0 | null | 0 | 1 | 0 | null | null | null | null | 1 | null | TOX20599 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | null |
0 | null | 0 | 1 | null | 0 | null | null | null | 1 | null | TOX3582 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26190 | Nc1ncnc(Nc2ccccc2)n1 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | null | 0 | 0 | TOX28952 | Nc1ncnc(Nc2ccc(Cl)cc2)n1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20459 | CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20436 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6293 | Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1 | 1 |
0 | null | 1 | null | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX5209 | O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27454 | CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14540 | CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10955 | CC12CCC(CC1=O)C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4721 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3480 | CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | 0 |
null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3252 | C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24340 | COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12 | 0 |
0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX14528 | CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28642 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | TOX3642 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | null |
0 | 0 | 1 | 0 | null | 0 | null | 0 | null | 0 | 0 | TOX28851 | C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 | null |
0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 1 | TOX28852 | C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3349 | C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26325 | C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28784 | CN1CCCN=C1/C=C/c1cccs1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25575 | Cc1ccsc1/C=C/C1=NCCCN1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25171 | CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28965 | Nc1c[n+](N2CCOCC2)no1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7921 | CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6967 | O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31396 | C1CN2CCC1CC2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25658 | CC(=O)OC1CN2CCC1CC2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27417 | CC1=C(O)C(=O)CO1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21517 | CC1=C(O)C(=O)C(C)O1 | 0 |
0 | null | null | 1 | 1 | null | 0 | 1 | null | 0 | 0 | TOX25831 | CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31578 | CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX26024 | COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX3669 | Clc1ccccc1CN1CCc2sccc2C1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX21247 | O=C(CC(=O)c1ccccc1)c1ccccc1 | 1 |
0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | 0 | TOX24829 | COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18694 | O=C1Nc2ccccc2C1=O | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX29287 | O=C1Nc2ccc([N+](=O)[O-])cc2C1=O | null |
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