Mrv0541 02241212092D 24 26 0 0 0 0 999 V2000 -6.2609 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4043 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > <DATABASE_ID> M2MDB005550 > <DATABASE_NAME> M2MDB > <SMILES> COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 > <INCHI_KEY> LUJAXSNNYBCFEE-UHFFFAOYSA-N > <FORMULA> C17H14O7 > <MOLECULAR_WEIGHT> 330.2889 > <EXACT_MASS> 330.073952802 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_AVERAGE_POLARIZABILITY> 32.496460919082196 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one > <ALOGPS_LOGP> 3.00 > <JCHEM_LOGP> 2.4150209093333332 > <ALOGPS_LOGS> -3.72 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.770739872200133 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.144635514294771 > <JCHEM_PKA_STRONGEST_BASIC> -4.567943663018915 > <JCHEM_POLAR_SURFACE_AREA> 105.45000000000002 > <JCHEM_REFRACTIVITY> 86.09570000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.33e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> DTHF > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23875 > <GENERIC_NAME> (3R)-3-Hydroxyacyl-[acyl-carrier protein] $$$$