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 | null | 0 | 0 | 0 | 0 | null | 0 | TOX58 | Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX948 | O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1 | 1 |
1 | null | 1 | null | null | 0 | 0 | 1 | 0 | null | 0 | TOX28576 | Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26157 | O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28572 | Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31390 | COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | null | 0 | 1 | TOX28571 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 1 | TOX3035 | COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14382 | CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | null | 0 | TOX2253 | CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31620 | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | 1 |
1 | 1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | TOX1217 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31560 | CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | null |
null | null | null | null | null | null | null | null | null | null | null | TOX1729 | O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | 1 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | TOX14609 | N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | 1 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24517 | Cc1cc(N)n(-c2ccccc2)n1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX26123 | CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28684 | CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1 | null |
0 | 0 | 0 | 1 | 0 | 0 | null | null | 1 | null | null | TOX688 | ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7191 | C1=CCC=C1 | 0 |
1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX4554 | COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4555 | [O-][N+](=Nc1ccccc1)c1ccccc1 | 1 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX28963 | c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | null | 0 | TOX27257 | c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | null | TOX26690 | CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX14601 | CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26693 | COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27754 | COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC | 0 |
1 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX3316 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25581 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7159 | O=C1CCCCCO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX27551 | CCCCC1CCCCC(=O)O1 | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX12474 | CC1CCCCC1NC(=O)Nc1ccccc1 | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX26426 | CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | TOX25109 | CNCCC=C1c2ccccc2CCc2ccccc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX13187 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5018 | C1CCC(NC2CCCCC2)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24727 | CN(C1CCCCC1)C1CCCCC1 | 0 |
1 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | TOX28778 | Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3497 | CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31642 | Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25623 | CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31504 | CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2854 | O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26226 | O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25343 | O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26736 | CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28880 | CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25594 | Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13989 | Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4538 | O=C1c2c(O)cccc2Cc2cccc(O)c21 | 0 |
null | 0 | null | null | 1 | null | 0 | 0 | 0 | 1 | 0 | TOX29391 | O=C1c2ccccc2Cc2ccccc21 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2610 | CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28848 | CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1 | 0 |
0 | 0 | null | null | null | 0 | null | 0 | 0 | 1 | 0 | TOX20363 | CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1 | 1 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25676 | Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26015 | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25777 | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | TOX25671 | CC(C)NCC(O)COc1ccccc1-n1cccc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26158 | Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1 | null |
0 | null | 1 | null | 0 | 0 | null | 1 | 0 | null | null | TOX12600 | O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | 1 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | null | TOX21827 | O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25292 | CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX26258 | CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | TOX2382 | C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 | 1 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX31629 | C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28713 | CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25996 | Cc1ccc(C(C)C)cc2c(C)ccc1-2 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28710 | CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28709 | O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | TOX28711 | O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 1 | null | TOX28712 | O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX6139 | S=C(Nc1ccccc1)Nc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX26197 | CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | TOX10432 | Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX116 | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4077 | C1CSCCS1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | null | TOX27683 | CC1(O)CSC(C)(O)CS1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26246 | CCCC(C)(COC(N)=O)COC(=O)NC1CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26915 | CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26247 | C/C(=N\Cc1ccccc1)c1ccccc1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26174 | Oc1ccccc1C=NCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX26712 | NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2640 | C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | 0 |
0 | 1 | 1 | null | null | null | 1 | 0 | 1 | null | 1 | TOX139 | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | 1 |
0 | 1 | 1 | 0 | 0 | null | 1 | 0 | 1 | null | 1 | TOX29297 | Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25227 | CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O | 0 |
0 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | null | null | TOX2598 | Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3293 | CN1C(=O)CC(C)(c2ccccc2)C1=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3460 | CN1C(=O)CC(c2ccccc2)C1=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX12378 | O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 | null |
0 | 0 | null | null | 0 | 0 | null | null | null | 1 | null | TOX12348 | O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28928 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25551 | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | 0 |
1 | 1 | null | null | 1 | 1 | null | 0 | null | null | 1 | TOX26922 | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | 0 |
1 | 1 | null | null | 1 | 1 | null | 0 | null | 1 | null | TOX26788 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | null |
0 | 0 | 1 | 1 | null | null | 0 | 0 | 0 | 1 | 1 | TOX3296 | CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 | 1 |
0 | null | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 1 | TOX28654 | Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N | 1 |
0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1292 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3620 | CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | 0 |
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