種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4 |
InChI | InChI | 1.03 | InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25) |
InChIKey | InChI | 1.03 | YWNHZBNRKJYHTR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C |
SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C |