種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO |
SMILES | CACTVS | 3.341 | Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl |
InChI | InChI | 1.03 | InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28) |
InChIKey | InChI | 1.03 | XUAHLMVOYLUYSB-UHFFFAOYSA-N |