Mrv1533005141521392D 25 24 0 0 0 0 999 V2000 11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 7.5572 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.6644 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 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 1 0 0 0 0 22 24 2 0 0 0 0 1 25 2 0 0 0 0 M CHG 1 23 -1 M END > <DATABASE_ID> FDB030368 > <DATABASE_NAME> foodb > <SMILES> [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O > <INCHI_IDENTIFIER> InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1 > <INCHI_KEY> PYBWSGBQPKXKOQ-UHFFFAOYSA-M > <FORMULA> C22H41O3 > <MOLECULAR_WEIGHT> 353.568 > <EXACT_MASS> 353.30611876 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 46.786267304131094 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> -1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 22-oxodocosanoate > <ALOGPS_LOGP> 8.44 > <JCHEM_LOGP> 7.445136750333335 > <ALOGPS_LOGS> -6.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.785514020373054 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.95201965522905 > <JCHEM_PKA_STRONGEST_BASIC> -6.944305999532006 > <JCHEM_POLAR_SURFACE_AREA> 57.199999999999996 > <JCHEM_REFRACTIVITY> 116.26669999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.54e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 22-oxodocosanoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB030368 > <GENERIC_NAME> 22-oxo-docosanoate $$$$