種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS |
SMILES | CACTVS | 3.341 | COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC |
InChI | InChI | 1.03 | InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21) |
InChIKey | InChI | 1.03 | MUDVORCZGBAHNA-UHFFFAOYSA-N |