種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(N1C(C(=O)NC(C(=O)O)CC(C)C)CSCC1)c2ccc(cc2)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O |
SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)[CH]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)S(=O)(=O)N2CCSCC2C(=O)NC(CC(C)C)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1 |
InChIKey | InChI | 1.03 | GFEHACHKMVZGNQ-HOTGVXAUSA-N |