Mrv1652309272007302D 23 25 0 0 0 0 999 V2000 9997.3992 9997.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.8238 9997.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.393910000.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.109410000.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9724 9998.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.1188 9998.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.9724 9999.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.680910000.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.966510000.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.252010000.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.2519 9999.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.9664 9999.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6809 9999.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3992 9999.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6847 9999.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6846 9998.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3991 9998.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.8245 9999.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.1102 9999.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1102 9998.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.8245 9998.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.5390 9998.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.5390 9999.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 5 1 0 0 0 0 15 7 1 0 0 0 0 1 17 1 0 0 0 0 8 3 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 1 0 0 0 0 23 18 1 0 0 0 0 21 2 2 0 0 0 0 19 14 2 0 0 0 0 17 20 2 0 0 0 0 23 11 1 0 0 0 0 M END > <DATABASE_ID> FDB007002 > <DATABASE_NAME> foodb > <SMILES> COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 > <INCHI_KEY> GPQLHGCIAUEJQK-UHFFFAOYSA-N > <FORMULA> C17H14O6 > <MOLECULAR_WEIGHT> 314.2895 > <EXACT_MASS> 314.07903818 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 37 > <JCHEM_AVERAGE_POLARIZABILITY> 31.982710899314004 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 3.27 > <JCHEM_LOGP> 2.6949119239999995 > <ALOGPS_LOGS> -3.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.682577391910256 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.101287703044229 > <JCHEM_PKA_STRONGEST_BASIC> -4.520408407750465 > <JCHEM_POLAR_SURFACE_AREA> 85.22000000000001 > <JCHEM_REFRACTIVITY> 83.8594 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.31e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> pectolinarigenin > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB007002 > <GENERIC_NAME> Pectolinamarigenin $$$$