種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N |
SMILES | CACTVS | 3.341 | COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N |
InChI | InChI | 1.03 | InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20) |
InChIKey | InChI | 1.03 | XIQVXNJSPIMGQQ-UHFFFAOYSA-N |