種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H18ClN7/c1-13-16(12-28(2)27-13)20-25-19-18(17(22)9-23-21(19)26-20)15-8-24-29(11-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,23,25,26) |
InChIKey | InChI | 1.03 | IDYBEIZHMAGVLB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2 |
SMILES | CACTVS | 3.385 | Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5ccccc5 |