種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1ccc(O)c2c1n4c(c2c3nc(ncc3)N)ccnc4N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24 |
SMILES | CACTVS | 3.341 | Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cnc(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cnc(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N |
InChI | InChI | 1.03 | InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20) |
InChIKey | InChI | 1.03 | RTHKPHCVZVYDFN-UHFFFAOYSA-N |