種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C1CCCCC1C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC |
InChI | InChI | 1.06 | InChI=1S/C18H25NO5S2/c1-24-18(23)14-12(13-7-4-8-25-13)9-26-16(14)19-15(20)10-5-2-3-6-11(10)17(21)22/h10-11,25-26H,2-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+/m0/s1 |
InChIKey | InChI | 1.06 | HVVXCXSHYYKYKR-WDEREUQCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=C(C[SH]=C1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3 |
SMILES | CACTVS | 3.385 | COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCCC[CH]2C(O)=O)C3=[SH]CCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C3=SCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=SCCC3 |