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Showing structure for FDB002842 (Tetramethylisoscutellarein)
Mrv0541 02241207472D 25 27 0 0 0 0 999 V2000 -0.3568 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 20 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > <DATABASE_ID> FDB002842 > <DATABASE_NAME> foodb > <SMILES> COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC > <INCHI_IDENTIFIER> InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 > <INCHI_KEY> DDGJUTBQQURRGE-UHFFFAOYSA-N > <FORMULA> C19H18O6 > <MOLECULAR_WEIGHT> 342.3426 > <EXACT_MASS> 342.110338308 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 35.8241981593832 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 3.16 > <JCHEM_LOGP> 2.3367000360000003 > <ALOGPS_LOGS> -4.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.390357104862062 > <JCHEM_PKA_STRONGEST_BASIC> -4.265857258360553 > <JCHEM_POLAR_SURFACE_AREA> 63.22000000000001 > <JCHEM_REFRACTIVITY> 92.82399999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-demethoxytangeritin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB002842 (Tetramethylisoscutellarein)