種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1 |
InChI | InChI | 1.03 | InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24) |
InChIKey | InChI | 1.03 | FQSXQNNVERFAFF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5 |
SMILES | CACTVS | 3.385 | Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5 |