種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | MRZHVMLGHCTVMT-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1 |
SMILES | CACTVS | 3.385 | Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)Cl |