種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | YOCSTFQBYVJGAS-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O |
SMILES | CACTVS | 3.385 | CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C |