種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C19H23BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3/t13-/m1/s1 |
InChIKey | InChI | 1.03 | CADOMWLQFMIXFQ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O |
SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4Br)c2C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C |