種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C |
InChI | InChI | 1.03 | InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | VMIOFZFIOOEUFH-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23 |
SMILES | CACTVS | 3.385 | C[CH]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C |