種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
SMILES | CACTVS | 3.341 | COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br |
InChI | InChI | 1.03 | InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22) |
InChIKey | InChI | 1.03 | HESMISSJMKCCAV-UHFFFAOYSA-N |