種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)cccc6 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12 |
SMILES | CACTVS | 3.341 | OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27) |
InChIKey | InChI | 1.03 | LTOZELYBRTWMHC-UHFFFAOYSA-N |