種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | XPSGVIWZSZWGCS-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O |
SMILES | CACTVS | 3.385 | Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N |