種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(Nc1ncccc1)c2ccc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5 |
SMILES | CACTVS | 3.341 | O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c(ncs5)C=CC4=NC3=O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c(ncs5)C=CC4=NC3=O |
InChI | InChI | 1.03 | InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26) |
InChIKey | InChI | 1.03 | MBXKBJLIESPLIK-UHFFFAOYSA-N |