種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O |
InChI | InChI | 1.03 | InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23) |
InChIKey | InChI | 1.03 | HELCSESNNDZLFM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3 |
SMILES | CACTVS | 3.385 | Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I |