種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1C |
InChI | InChI | 1.03 | InChI=1S/C15H16N4O2/c1-4-9-6-16-14-11(9)5-10(7-17-14)13-12(15(20)21)8(2)18-19(13)3/h5-7H,4H2,1-3H3,(H,16,17)(H,20,21) |
InChIKey | InChI | 1.03 | CJCWGFRSMPSRDX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O |
SMILES | CACTVS | 3.385 | CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O |