種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24 |
SMILES | CACTVS | 3.341 | COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N |
InChI | InChI | 1.03 | InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20) |
InChIKey | InChI | 1.03 | ITOYZJGFTNTKKR-UHFFFAOYSA-N |