種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4 |
InChI | InChI | 1.03 | InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22) |
InChIKey | InChI | 1.03 | CCZJKJIDVXAPAV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O |