種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C18H14N6O3/c1-23-15(12(9-19-23)17(26)27)16(25)21-14-7-8-24-10-13(20-18(24)22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,27)(H,20,21,22,25) |
InChIKey | InChI | 1.03 | KHJRVZTUYGBHAC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4 |
SMILES | CACTVS | 3.385 | Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4 |