種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ncc(C)n2nc(nc12)/C=C/c1nc(nn1C)c1c[NH]nc1 |
InChI | InChI | 1.03 | InChI=1S/C15H15N9/c1-9-6-16-10(2)15-19-12(21-24(9)15)4-5-13-20-14(22-23(13)3)11-7-17-18-8-11/h4-8H,1-3H3,(H,17,18) |
InChIKey | InChI | 1.03 | GXJIFDOCCFNCBK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4 |
SMILES | CACTVS | 3.385 | Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4c[nH]nc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]nc4)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)C=Cc3nc(nn3C)c4c[nH]nc4)C |