種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS |
SMILES | CACTVS | 3.341 | CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O |
InChI | InChI | 1.03 | InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | KVQSHCZSRKQWCB-LBPRGKRZSA-N |