種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6- |
InChIKey | InChI | 1.03 | ILLXEUXWCCUOCH-WDZFZDKYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C |
SMILES | CACTVS | 3.385 | CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C |