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 | null | null | 1 | null | null | null | null | null | null | null | TOX29154 | CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 1 |
0 | null | null | 1 | null | null | null | 0 | null | 1 | null | TOX29110 | CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 1 |
0 | 0 | 0 | 1 | null | null | null | 0 | null | null | null | TOX27893 | CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | null |
0 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 1 | null | TOX27892 | CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29130 | CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29138 | CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl | null |
0 | null | null | 1 | null | null | null | null | null | 1 | null | TOX29155 | CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 1 |
0 | null | 0 | null | 1 | null | null | 0 | 1 | 0 | 1 | TOX25232 | O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4112 | CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX20287 | CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 | 1 |
0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX26908 | N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28756 | O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl | null |
0 | 0 | null | 1 | null | null | 0 | 0 | null | null | 0 | TOX20320 | COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX10047 | Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4015 | Brc1ccc(Oc2ccc(Br)cc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1847 | c1ccc(Oc2ccccc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6676 | O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1094 | Nc1ccc(Oc2ccc(N)cc2)cc1 | 0 |
0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 0 | TOX21983 | CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6499 | NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX970 | O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1 | 0 |
1 | 0 | 1 | null | null | 0 | 0 | 1 | null | 1 | 0 | TOX1372 | Nc1ccc(Oc2ccc(N)c(N)c2)cc1 | 1 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | 0 | TOX27290 | CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4236 | Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | TOX8022 | BrCc1cccc(Oc2ccccc2)c1 | null |
0 | 0 | 1 | 0 | 1 | null | null | 0 | 0 | null | 0 | TOX27505 | N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-] | null |
0 | 0 | 1 | null | null | 0 | 0 | 0 | null | 1 | 0 | TOX17553 | O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 1 | null | 0 | null | 0 | null | null | 1 | TOX28698 | O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3927 | Brc1ccc(Oc2ccccc2)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX4160 | CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX17250 | CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7537 | Cc1cccc(Oc2ccccc2)c1 | 0 |
0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22 | O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX8005 | O=Cc1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX10056 | Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 | 0 |
0 | 0 | 0 | null | 1 | 1 | null | 0 | 0 | 1 | null | TOX2127 | Oc1ccc(Oc2ccccc2)cc1 | 1 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4246 | Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX4241 | CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18321 | O=C(O)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX7756 | OCc1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3853 | O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | TOX27280 | CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14503 | CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2699 | CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | 1 | null | TOX28160 | O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 | 1 |
0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX275 | Nc1ccc(Oc2ccc(Cl)cc2)cc1 | 1 |
0 | null | null | null | null | null | 1 | 0 | 1 | 1 | null | TOX12498 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | null |
0 | 0 | 0 | null | null | null | 0 | 0 | 0 | null | 0 | TOX12393 | CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX3216 | N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3214 | N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12605 | COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27850 | COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0 |
1 | 1 | 0 | null | 1 | null | 0 | 0 | null | 0 | 0 | TOX26647 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-] | null |
1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25254 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | null |
1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3061 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX16489 | C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21 | null |
1 | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26036 | CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
1 | 1 | 0 | null | 1 | 1 | null | null | null | 0 | 0 | TOX1071 | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31623 | CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | TOX13664 | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | null |
1 | 1 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX25371 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C | 0 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3352 | CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3350 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O | 1 |
null | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 1 | 0 | TOX23915 | CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28612 | CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25642 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
1 | 1 | null | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26806 | CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | null | TOX28590 | C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | null |
null | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28691 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@@]21C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3016 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 0 |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX16508 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | null |
1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5527 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3380 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25896 | CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX714 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28932 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX16496 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | null |
1 | null | null | null | 1 | null | 0 | 0 | null | 0 | 0 | TOX26210 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX20747 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | null |
1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28740 | CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O | null |
1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2894 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31613 | CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31614 | CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX2329 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O | null |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28529 | CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | 1 | 1 | null | 0 | null | null | 0 | TOX26192 | C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | null |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26198 | CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
1 | 1 | 0 | 1 | 1 | 1 | null | 0 | 0 | null | 0 | TOX27477 | C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 |
1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2474 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 1 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX16515 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
1 | 1 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX13512 | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | null |
1 | 1 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX25633 | CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31495 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O | 0 |
1 | 1 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | 0 | TOX2370 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX2371 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 1 |
1 | 1 | null | null | null | 0 | 0 | 0 | null | 0 | 0 | TOX25535 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl | null |
1 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2904 | CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2901 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 0 |
1 | 1 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX3502 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3505 | CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 0 |
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