種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c2c(c(CCC)c(c1)O)nnc2c4cnc(c3cc(c(nc3)C(=O)O)O)s4 |
InChI | InChI | 1.03 | InChI=1S/C19H16N4O4S/c1-2-3-10-12(24)5-4-11-15(10)22-23-16(11)14-8-21-18(28-14)9-6-13(25)17(19(26)27)20-7-9/h4-8,24-25H,2-3H2,1H3,(H,22,23)(H,26,27) |
InChIKey | InChI | 1.03 | YZWBQSFGTLQFTB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCc1c(O)ccc2c([nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4 |
SMILES | CACTVS | 3.385 | CCCc1c(O)ccc2c([nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)O)O |