種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C |
InChI | InChI | 1.03 | InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22) |
InChIKey | InChI | 1.03 | HKZLJFYLGVHCCO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C |
SMILES | CACTVS | 3.385 | CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3 |