種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c32c(CC)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C(OC5)=O)(CC)O)=O |
InChI | InChI | 1.03 | InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 |
InChIKey | InChI | 1.03 | FJHBVJOVLFPMQE-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4 |
SMILES | CACTVS | 3.385 | CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O |