種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12 |
InChI | InChI | 1.06 | InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21) |
InChIKey | InChI | 1.06 | VCJDDYFVULHGFW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1 |
SMILES | CACTVS | 3.385 | OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O |