種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23 |
SMILES | CACTVS | 3.370 | COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC |
InChI | InChI | 1.03 | InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+ |
InChIKey | InChI | 1.03 | GSEWOBPWXZKJLQ-FMIVXFBMSA-N |