種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1cc(nc1COc1nc(N2CCOCC2)c2cnn(C)c2n1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C21H23N7O2/c1-26-13-17(15-6-4-3-5-7-15)23-18(26)14-30-21-24-19-16(12-22-27(19)2)20(25-21)28-8-10-29-11-9-28/h3-7,12-13H,8-11,14H2,1-2H3 |
InChIKey | InChI | 1.03 | YAVBWJKGJBVIKP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5 |
SMILES | CACTVS | 3.385 | Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5 |