種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C |
InChI | InChI | 1.03 | InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21) |
InChIKey | InChI | 1.03 | YRDHKIFCGOZTGD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13 |
SMILES | CACTVS | 3.385 | CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C |