種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N |
InChI | InChI | 1.03 | InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | GRRZGHVZXKQFHU-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N |
SMILES | CACTVS | 3.385 | O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)N3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)N3 |