種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1 |
InChI | InChI | 1.03 | InChI=1S/C18H21N9O3/c1-24-15(12(10-20-24)17(29)25-3-2-4-25)16(28)21-13-9-14-22-18(23-27(14)11-19-13)26-5-7-30-8-6-26/h9-11H,2-8H2,1H3,(H,21,28) |
InChIKey | InChI | 1.03 | ULXMRVJZCZWQMM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5 |
SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5 |