Mrv1652309272007322D 19 21 0 0 0 0 999 V2000 10000.0175 9998.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5927 9998.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.165910000.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.592810000.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.878210000.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8782 9999.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5927 9998.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.017910000.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.303410000.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3034 9999.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0179 9998.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7324 9999.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.732410000.1980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.874310001.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.159810001.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.445310001.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.445210000.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.159710000.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.874310000.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 5 3 1 0 0 0 0 7 2 1 0 0 0 0 1 11 2 0 0 0 0 13 17 1 6 0 0 0 9 4 2 0 0 0 0 7 10 2 0 0 0 0 M END > <DATABASE_ID> FDB002759 > <DATABASE_NAME> foodb > <SMILES> OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 > <INCHI_KEY> URFCJEUYXNAHFI-ZDUSSCGKSA-N > <FORMULA> C15H12O4 > <MOLECULAR_WEIGHT> 256.2534 > <EXACT_MASS> 256.073558872 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 26.272466547500862 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> 2.85 > <JCHEM_LOGP> 3.1386733719999995 > <ALOGPS_LOGS> -3.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.508211062918406 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.866811828409287 > <JCHEM_PKA_STRONGEST_BASIC> -4.950227971056941 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 69.30890000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.88e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> pinocembrin > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB002759 > <GENERIC_NAME> (S)-Pinocembrin $$$$