種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc1cc(Sc2ccc(NC(=O)CC)cc2)cc(NCCO)n1 |
InChI | InChI | 1.06 | InChI=1S/C16H18BrN3O2S/c1-2-16(22)19-11-3-5-12(6-4-11)23-13-9-14(17)20-15(10-13)18-7-8-21/h3-6,9-10,21H,2,7-8H2,1H3,(H,18,20)(H,19,22) |
InChIKey | InChI | 1.06 | CBJBUQFOVDHMPS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(Sc2cc(Br)nc(NCCO)c2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)Sc2cc(nc(c2)Br)NCCO |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)Sc2cc(nc(c2)Br)NCCO |