種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)c1 |
InChI | InChI | 1.03 | InChI=1S/C17H21N7O/c1-11-9-18-12(2)24-17(11)19-13(21-24)6-7-14-20-15(10-22(14)3)23-8-4-5-16(23)25/h9-10H,4-8H2,1-3H3 |
InChIKey | InChI | 1.03 | GIKLNBNHTSSEKI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O |
SMILES | CACTVS | 3.385 | Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C |