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 | null | 0 | 0 | null | 0 | null | 1 | 0 | TOX25178 | C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1 | null |
0 | 0 | null | 0 | null | 1 | null | 0 | 1 | 1 | null | TOX2437 | CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null | TOX27852 | OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX28972 | CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 | null |
null | null | null | null | null | null | null | null | null | null | null | TOX31419 | CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | 0 |
1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25946 | Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20684 | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX784 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 1 |
1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | null | 0 | TOX3581 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26196 | O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25832 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3176 | O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 | null |
0 | 1 | 0 | 0 | 0 | 1 | null | 0 | null | 1 | 1 | TOX4866 | CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3621 | O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21 | 1 |
0 | 0 | 1 | 0 | 1 | 1 | null | 0 | 0 | 1 | 0 | TOX1125 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5023 | C1=CC2C3C=CC(C3)C2C1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | null | TOX679 | ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7902 | CC1=CC2C3CC(C=C3C)C2C1 | 1 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX26250 | CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 | null |
0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX20705 | O=C(O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31539 | O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12 | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 1 | 0 | TOX25091 | CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | null |
1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | TOX26427 | COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25348 | Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX6068 | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25281 | O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26116 | O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5654 | Cc1ccc2ccc3cccc4ccc1c2c34 | 0 |
0 | 0 | null | 0 | 0 | 1 | null | null | null | 1 | null | TOX983 | O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 | 1 |
0 | 0 | 1 | 1 | 1 | null | 0 | 0 | null | 1 | null | TOX18298 | Oc1ccc2ccc3cccc4ccc1c2c34 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6879 | C1CCCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1040 | O=NN1CCCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4206 | CCSC(=O)N1CCCCCC1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX12619 | CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX14948 | CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12628 | COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25710 | CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1122 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3258 | CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24905 | CC1(C)CC(=O)CC(C)(C)N1[O] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21527 | CC1(C)CC(=O)CC(C)(C)N1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31493 | CCOC(=O)N1CCC(=O)CC1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 1 | null | 0 | 0 | TOX2577 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX572 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26763 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26881 | CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 | null |
0 | null | 0 | null | null | null | null | null | null | null | null | TOX27102 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31636 | CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25568 | CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31484 | O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX25497 | O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 | 1 |
0 | null | 1 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24960 | Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1 | null |
0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX21242 | CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18822 | CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 1 | TOX25203 | CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX733 | CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX20647 | C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25975 | COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F | 1 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX2777 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28149 | COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1 | 0 |
0 | null | 0 | 1 | null | 0 | null | 0 | null | 0 | 1 | TOX25952 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | null |
null | null | null | null | null | null | null | null | 1 | null | null | TOX31491 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C | null |
0 | null | null | null | null | 0 | null | 0 | null | 1 | 1 | TOX26752 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1 | null |
0 | null | 0 | null | null | 0 | null | 0 | null | null | null | TOX27111 | C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26511 | FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4912 | C1CCC2CCCCC2C1 | null |
0 | 0 | 0 | null | null | 0 | 0 | null | 1 | null | 1 | TOX24940 | C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24900 | OCC1CC2CC1C1CCC(CO)C21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9244 | C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1 | 0 |
0 | 0 | 1 | null | 1 | 0 | null | 0 | 0 | 0 | 0 | TOX24412 | CC1CN(c2ccccc2)NC1=O | null |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX29393 | O=C1CCN(c2ccccc2)N1 | 0 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX24794 | CC1(CO)CN(c2ccccc2)NC1=O | null |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3416 | COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC | 1 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3200 | Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1 | 1 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1080 | COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27761 | N[C@@H]1C[C@H]1c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26785 | CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN | null |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX331 | CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21032 | Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24210 | CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2556 | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31400 | COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1221 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24267 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 1 | null | TOX27295 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21 | null |
0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 0 | TOX911 | CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O | null |
0 | 0 | 0 | null | null | 0 | null | null | null | null | null | TOX20243 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX26657 | O=C1CCC(=O)N1CO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3019 | CCC1(C)CC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22199 | O=C1CCC(=O)N1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2117 | NC12CC3CC(CC(C3)C1)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25174 | CC12CC3CC(C)(C1)CC(N)(C3)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27790 | CC(N)C12CC3CC(CC(C3)C1)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9290 | CC1=CC[C@H]2C[C@@H]1C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21671 | CC1=CC[C@@H]2C[C@H]1C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6501 | CC1=CCC2CC1C2(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX28849 | CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | 0 | TOX28837 | C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28850 | CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.O=C(O)CCC(=O)O | 0 |
0 | 0 | 1 | 0 | null | 0 | null | null | 0 | 1 | 0 | TOX5930 | CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O | null |
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