種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2 |
SMILES | CACTVS | 3.341 | Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)/N |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)N |
InChI | InChI | 1.03 | InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22) |
InChIKey | InChI | 1.03 | QKGFTDAISIBIBV-UHFFFAOYSA-N |