種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC3 |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O |
SMILES | CACTVS | 3.370 | CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C |
InChI | InChI | 1.03 | InChI=1S/C18H22N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h4,10-11,16H,1,5-9H2,2-3H3 |
InChIKey | InChI | 1.03 | CYYDMVKNZPACLF-UHFFFAOYSA-N |