種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1cccnc1)c2c3nc(nc3ncc2)c4ccsc4 |
InChI | InChI | 1.03 | InChI=1S/C16H11N5OS/c22-16(19-11-2-1-5-17-8-11)12-3-6-18-15-13(12)20-14(21-15)10-4-7-23-9-10/h1-9H,(H,19,22)(H,18,20,21) |
InChIKey | InChI | 1.03 | NMYRPXBRICOTPO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4 |
SMILES | CACTVS | 3.370 | O=C(Nc1cccnc1)c2ccnc3[nH]c(nc23)c4cscc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)NC(=O)c2ccnc3c2nc([nH]3)c4ccsc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)NC(=O)c2ccnc3c2nc([nH]3)c4ccsc4 |