PPY
  Mrv0541 02231217152D          

 12 12  0  0  0  0            999 V2000
    1.2809    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000084

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
15.750874725076516

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.097510920786018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.332859227478436

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
42.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$
