Mrv1533006041517182D          
 
 13 13  0  0  1  0            999 V2000
   13.1175   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -9.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2712   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -9.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712  -10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -8.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  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
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB004349

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@H](C(=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
AXLLOSUYAVXOIN-ZETCQYMHSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.869058068932844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-oxo-3-phenylbutanoic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.443200051333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.566658076478046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4199122659491743

> <JCHEM_PKA_STRONGEST_BASIC>
-9.825674473680262

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
47.286100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-oxo-3-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23793

> <GENERIC_NAME>
3-Oxoacyl-CoA

$$$$