Mrv1909 02102003542D          

 13 13  0  0  0  0            999 V2000
   -1.8096    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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>
KKADPXVIOXHVKN-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012150047071897102

> <JCHEM_AVERAGE_POLARIZABILITY>
16.750960680327967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498853100455122

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.914967106081365

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958513128269976

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
44.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxyphenylpyruvic acid

> <SYNONYMS>
(4-hydroxyphenyl)pyruvic acid; (p-hydroxyphenyl)pyruvic acid; p-Hydroxyphenylpyruvic acid

$$$$