種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc2cc(/C=N/NC(=O)C(c1ccccc1)CCN)ccc2O |
SMILES_CANONICAL | CACTVS | 3.370 | NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c2ccccc2 |
SMILES | CACTVS | 3.370 | NCC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(CCN)C(=O)NN=Cc2ccc(c(c2)Br)O |
InChI | InChI | 1.03 | InChI=1S/C17H18BrN3O2/c18-15-10-12(6-7-16(15)22)11-20-21-17(23)14(8-9-19)13-4-2-1-3-5-13/h1-7,10-11,14,22H,8-9,19H2,(H,21,23)/b20-11+/t14-/m1/s1 |
InChIKey | InChI | 1.03 | KNVUNNKRDYNEOP-XLTHYULKSA-N |