種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCC2(C1C(CC(CC1=Nc3nncc23)(C)C)=O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1 |
InChIKey | InChI | 1.03 | GLRYEFNRKJNSFB-PXNSSMCTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1([C@@H]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4 |
SMILES | CACTVS | 3.385 | CC[C]1([CH]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC[C@@]1(c2cn[nH]c2N=C3[C@H]1C(=O)CC(C3)(C)C)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.5 | CCC1(c2cn[nH]c2N=C3C1C(=O)CC(C3)(C)C)c4ccccc4 |