種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O |
SMILES | CACTVS | 3.341 | CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21) |
InChIKey | InChI | 1.03 | AETHRPHBGJAIBT-UHFFFAOYSA-N |