種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3 |
InChI | InChI | 1.03 | InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3 |
InChIKey | InChI | 1.03 | GAEJJNBICDATLS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1 |
SMILES | CACTVS | 3.385 | COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC |