種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4 |
InChI | InChI | 1.03 | InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1 |
InChIKey | InChI | 1.03 | MKABLXAUPLCAHG-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1 |
SMILES | CACTVS | 3.385 | Cc1ccc(C)c(Cn2c3ccccc3nc2[CH](O)c4ccncc4)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](c4ccncc4)O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccncc4)O)C |