種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N)CN |
InChI | InChI | 1.03 | InChI=1S/C16H16BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(9(7-18)13(19)20-14)8-5-3-4-6-10(8)17/h3-6H,7,18H2,1-2H3,(H2,19,20) |
InChIKey | InChI | 1.03 | JGBNONXELAWFNR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O |
SMILES | CACTVS | 3.370 | CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C |