ENO
  Mrv0541 02241213362D          

 13 13  0  0  0  0            999 V2000
   -1.3629    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -2.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07718

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.77826147418309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.596648451333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498853206830276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.91496710599853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958513128269975

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
44.69250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXY-PHENYL)PYRUVIC ACID

$$$$