Mrv0541 05061311172D 28 30 0 0 0 0 999 V2000 -4.9832 10.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 9.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 9.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 8.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 9.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 8.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 7.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 7.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 6.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 7.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 12 11 2 0 0 0 0 14 7 2 0 0 0 0 14 8 1 0 0 0 0 15 9 2 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 12 1 0 0 0 0 21 13 1 0 0 0 0 21 18 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 2 0 0 0 0 25 20 2 0 0 0 0 26 21 1 0 0 0 0 27 13 1 0 0 0 0 27 19 1 0 0 0 0 28 16 1 0 0 0 0 28 20 1 0 0 0 0 M END > <DATABASE_ID> FDB019245 > <DATABASE_NAME> foodb > <SMILES> OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 > <INCHI_KEY> PCFGXGDGOLIQTE-UHFFFAOYSA-N > <FORMULA> C21H20O7 > <MOLECULAR_WEIGHT> 384.3793 > <EXACT_MASS> 384.120902994 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 38.746448380606324 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> [4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate > <ALOGPS_LOGP> 1.78 > <JCHEM_LOGP> 2.230142304333333 > <ALOGPS_LOGS> -3.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.257699605234595 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.3034585084607 > <JCHEM_PKA_STRONGEST_BASIC> -3.658123572469356 > <JCHEM_POLAR_SURFACE_AREA> 113.29 > <JCHEM_REFRACTIVITY> 99.99449999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.01e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB019245 > <GENERIC_NAME> Piperenol B $$$$