種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O |
SMILES | CACTVS | 3.341 | Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O |
InChI | InChI | 1.03 | InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21) |
InChIKey | InChI | 1.03 | ZUJWSOPIDUWELP-UHFFFAOYSA-N |