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 | TOX6954 | O=C1c2ccccc2C(=O)N1CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX8013 | CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24591 | CCCCN1C(=O)c2ccccc2C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5776 | O=C1NC(=O)c2cc([N+](=O)[O-])ccc21 | 1 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 1 | 1 | TOX1385 | O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | null | null | TOX17522 | CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4261 | COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24644 | CC(C)N1C(=O)c2ccccc2C1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7790 | O=C1c2ccccc2C(=O)N1CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22061 | CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22060 | CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22062 | CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27197 | CC(=O)OC1C2(C)CCC(C2)C1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3240 | CNC1(C)C2CCC(C2)C1(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21675 | CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2035 | CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24307 | CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7653 | C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21970 | CC12CCC(C1)C(C)(C)C2O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX20266 | CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2 | null |
0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1164 | C1CNCCN1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX1059 | O=NN1CCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24458 | O=S(=O)([O-])CCN1CCN(CCO)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2246 | NCCCN1CCN(CCCN)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1997 | NCCN1CCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX1853 | OCCN1CCNCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3485 | O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31597 | CN1CCN(N)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9158 | OCCN1CCN(CCO)CC1 | 0 |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25555 | CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX527 | O=NN1CCN(N=O)CC1 | 0 |
0 | null | 0 | null | null | 0 | 0 | null | 1 | 1 | 1 | TOX6137 | Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O | 0 |
0 | 0 | 0 | null | null | null | null | 0 | null | 1 | 1 | TOX1270 | [O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] | 0 |
0 | 0 | 1 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | TOX1344 | Nc1ccc(Sc2ccc(N)cc2)cc1 | null |
0 | null | null | null | null | null | null | null | 1 | 1 | null | TOX1341 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | null |
0 | 0 | 0 | 0 | 1 | 1 | null | 0 | 0 | 1 | null | TOX27936 | Oc1ccc(Sc2ccc(O)cc2)cc1 | 1 |
0 | 0 | null | null | null | null | 0 | 0 | 0 | null | null | TOX12484 | COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 | 0 |
0 | null | 0 | null | null | 0 | null | 0 | 1 | 1 | 1 | TOX1342 | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX314 | Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24383 | c1ccc(Sc2ccccc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26561 | NCc1ccccc1Sc1ccccc1CO | 0 |
null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | TOX26898 | COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29331 | CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29270 | CCC[N+]1(C)CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27916 | CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29306 | CC[N+]1(C)CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11460 | CCCC[N+]1(C)CCCC1 | 0 |
0 | 0 | null | 0 | null | 0 | null | 0 | 0 | 0 | 0 | TOX27915 | CCCC[N+]1(C)CCCC1.N#CN=C=[N-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27918 | CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28477 | CC[N+]1(C)CCCC1.F[B-](F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27944 | CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29349 | CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29132 | CCCC[N+]1(C)CCCC1.F[B-](F)(F)F | 0 |
0 | null | 1 | null | null | null | null | 0 | null | null | 1 | TOX29086 | Clc1ccc2cc3ccccc3cc2c1 | 0 |
0 | null | 0 | null | 1 | null | 1 | 0 | null | null | 1 | TOX29080 | Brc1c2ccccc2cc2ccccc12 | null |
0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | TOX28597 | Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX29387 | O=C(O)c1c2ccccc2cc2ccccc12 | 0 |
0 | null | 1 | null | 1 | null | null | 1 | null | 1 | 1 | TOX4458 | Nc1ccc2cc3ccccc3cc2c1 | null |
0 | null | null | null | null | null | null | 0 | null | 1 | 1 | TOX29065 | N#Cc1c2ccccc2cc2ccccc12 | null |
0 | 1 | 0 | 0 | 0 | 1 | null | 0 | 1 | 1 | 0 | TOX28473 | O=Cc1c2ccccc2c(Cl)c2ccccc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX6231 | Oc1cccc2cc3cccc(O)c3c(O)c12 | 0 |
0 | null | 0 | 0 | 0 | null | 1 | 0 | 1 | null | 1 | TOX29268 | Brc1c2ccccc2c(Br)c2ccccc12 | 1 |
0 | 0 | null | null | 1 | 0 | null | 0 | 0 | 1 | 0 | TOX29077 | OCc1c2ccccc2cc2ccccc12 | null |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX3878 | c1ccc2cc3ccccc3cc2c1 | 0 |
0 | null | null | null | 0 | null | 0 | 0 | null | null | null | TOX3042 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 1 |
0 | 1 | null | null | 0 | null | 1 | 0 | 1 | null | 1 | TOX28738 | COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl | 1 |
0 | null | 1 | null | null | 0 | null | null | 1 | null | null | TOX3371 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | null |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX28575 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3370 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26148 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX3373 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | 0 |
0 | null | 1 | 1 | null | 1 | 1 | null | 1 | null | 1 | TOX26429 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | TOX26624 | COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31450 | CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5715 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 0 | null | 0 | null | 0 | null | 1 | null | TOX5078 | Cc1cc(=O)oc2cc(O)cc(O)c12 | null |
1 | null | 1 | null | 0 | null | null | 0 | null | null | 1 | TOX5035 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX26221 | Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX348 | O=c1ccc2ccccc2o1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX347 | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21421 | COc1cc(OC)c2ccc(=O)oc2c1 | null |
0 | null | null | null | 0 | null | null | 1 | null | null | 1 | TOX21422 | Cc1cc(=O)oc2cc(N(C)C)ccc12 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26499 | CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | TOX5670 | Cc1cc(=O)oc2cc(O)ccc12 | 0 |
1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25699 | C#CCOc1ccc2c(C)cc(=O)oc2c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5588 | Cc1ccc2oc(=O)ccc2c1 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX6050 | C(=C/c1ccccc1)\c1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7542 | O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26906 | CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 1 | 1 | TOX20770 | CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 1 | 1 | 1 | TOX465 | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 1 | null | 0 | null | null | 0 | 0 | 0 | TOX25781 | CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX4926 | Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6049 | C(=C\c1ccccc1)\c1ccccc1 | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | 1 | TOX27146 | CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1 | null |
0 | null | 0 | null | 1 | 0 | null | 0 | 0 | 0 | 0 | TOX29159 | CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
1 | 0 | null | null | 1 | 1 | null | 1 | 0 | 1 | null | TOX11980 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27070 | Cc1nc(C)c(C)nc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27075 | Cc1cnc(C)c(C)n1 | 0 |
1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27464 | CCc1nccnc1C | 0 |
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