種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C |
InChI | InChI | 1.03 | InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27) |
InChIKey | InChI | 1.03 | MVRSNUITEJHBIY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1 |
SMILES | CACTVS | 3.385 | Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=O)O |