種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1cnn(C)c1C(=O)NC)c1nc(cnc1Nc1cncnc1)C1CC1 |
InChI | InChI | 1.03 | InChI=1S/C18H19N9O2/c1-19-18(29)15-13(8-23-27(15)2)26-17(28)14-16(24-11-5-20-9-21-6-11)22-7-12(25-14)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,29)(H,22,24)(H,26,28) |
InChIKey | InChI | 1.03 | WCFFGYGVMUTILN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4 |
SMILES | CACTVS | 3.385 | CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4 |