Mrv1909 09142018332D          

 12 12  0  0  0  0            999 V2000
   -1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03884

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <INCHI_KEY>
BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997848528908297

> <JCHEM_AVERAGE_POLARIZABILITY>
15.785645361407283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.9002137729999997

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.800453616922182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3328592276589726

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
42.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03884

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylpyruvic acid

> <SYNONYMS>
2-oxo-3-phenylpropanic acid; 3-phenyl-2-oxopropanoate; 3-phenyl-2-oxopropanoic acid; 3-phenylpyruvic acid; alpha-Ketohydrocinnamic acid; keto-Phenylpyruvate; keto-phenylpyruvic acid; Phenylbrenztraubensäure; Phenylpyruvate; Phenylpyruvic acid; α-oxo-benzenepropanoic acid; β-phenylpyruvic acid

> <SALTS>
Calcium phenylpyruvate

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