種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O |
SMILES | CACTVS | 3.370 | COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3 |
InChIKey | InChI | 1.03 | OQYUKAFYGKRXTK-UHFFFAOYSA-N |