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 | TOX509 | CC1(C)C(=O)NC(=O)NC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27426 | C=C(C)C1CC=C(C)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX759 | CC1=CC(=O)CC(C)(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4304 | CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10604 | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21413 | C=C(C)[C@@H]1CC=C(C)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4881 | O=C1C=CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX256 | C=C(C)[C@H]1CC=C(C)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15186 | CC1=CC(=O)CCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3313 | CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5939 | CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3699 | NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX713 | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3132 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26215 | CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28741 | CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25857 | C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28926 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | null |
0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | TOX406 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3372 | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3225 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3071 | CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | 0 |
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1087 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 0 |
1 | 0 | null | null | null | 0 | 0 | 1 | 0 | null | 0 | TOX3369 | CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1309 | CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1299 | COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | null | null | TOX2843 | CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 | null |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX2320 | C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
0 | null | null | 1 | null | null | null | null | null | null | null | TOX2384 | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | null |
0 | 0 | 0 | 1 | 1 | 1 | null | 0 | null | null | null | TOX14187 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | null |
0 | null | 0 | 1 | null | 0 | null | 0 | null | null | null | TOX337 | CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | null |
0 | null | 0 | 1 | null | 0 | 0 | 0 | null | null | 0 | TOX1367 | CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | null |
0 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | null | null | TOX1301 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | null |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | TOX2946 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | TOX5590 | CC1CCCC1 | 1 |
0 | 0 | null | 0 | 1 | null | null | 0 | 0 | 0 | 0 | TOX7394 | CCC1CCC(CCC(=O)O)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | 1 | TOX28997 | CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13371 | OC1CCCC1 | 0 |
0 | null | null | 0 | null | null | 0 | 0 | null | 0 | 0 | TOX25582 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27108 | SC1CCCC1 | 0 |
null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4886 | C1CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22613 | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26268 | C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22574 | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25687 | CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25668 | CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC | 0 |
0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | null | 0 | TOX25769 | CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX28996 | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX22583 | CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | 0 |
0 | 0 | 1 | 1 | 1 | 1 | null | 0 | 0 | 1 | 0 | TOX768 | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 0 |
0 | 0 | 1 | null | 1 | 1 | 1 | 0 | null | 1 | null | TOX2396 | O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | 1 |
0 | 0 | 1 | null | 1 | 1 | null | 1 | 0 | 1 | 1 | TOX2391 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 1 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX20776 | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 0 |
0 | 0 | 1 | null | 1 | null | 0 | 1 | 0 | null | 0 | TOX2048 | O=c1cc(-c2ccccc2)oc2ccccc12 | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX1219 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 1 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26841 | COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28662 | CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | null |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | null | 0 | TOX25125 | CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26054 | COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | null |
0 | null | 0 | null | null | 0 | null | null | 0 | null | 1 | TOX20678 | COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O | 0 |
0 | null | 1 | null | 0 | 1 | null | 0 | 1 | 1 | 1 | TOX266 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1493 | CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX145 | O=C1C=CC(=O)C=C1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25897 | O=C1C(O)=C(O)C(=O)C(O)=C1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 1 | TOX28574 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 1 | null | TOX2721 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O | null |
0 | 0 | null | 0 | null | 0 | null | null | null | 1 | null | TOX2722 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | null | TOX14214 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 1 | null | TOX1260 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | null | TOX6294 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C | 1 |
0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 1 | 0 | null | TOX233 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24999 | CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21273 | O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1130 | CC1=NN(c2ccccc2)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24684 | O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24785 | CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1 | null |
0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24963 | CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX24738 | CCOC(=O)C1=NN(c2ccccc2)C(=O)C1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31523 | Clc1ccccc1N1CCNCC1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31644 | c1ccc(N2CCNCC2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX30037 | COc1ccccc1N1CCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25624 | OCC(O)CN1CCN(c2ccccc2)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25138 | Clc1cccc(N2CCNCC2)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31550 | ClCCCN1CCN(c2cccc(Cl)c2)CC1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31593 | CC(=O)N1CCN(c2ccc(O)cc2)CC1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3529 | Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX543 | Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1117 | Cc1cc(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26047 | Cc1c(I)c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28786 | Cc1c(N)c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25906 | Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX504 | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26921 | CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25466 | CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX17044 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX83 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28544 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25459 | CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25820 | CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27674 | CC1=C(O)C(=O)OC1C | null |
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