種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13 |
SMILES | CACTVS | 3.341 | CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C |
InChI | InChI | 1.03 | InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | UQKSYQYWUHUIEH-GFCCVEGCSA-N |