Mrv1909 12072118162D          

 14 14  0  0  0  0            999 V2000
   -1.7860    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08636

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)\C=C\C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+

> <INCHI_KEY>
HMXOGGUFCBUALL-AATRIKPKSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.1681

> <EXACT_MASS>
192.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0133542687978012

> <JCHEM_AVERAGE_POLARIZABILITY>
18.300890719191692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1217406059999995

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.866258708451793

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8416158637858135

> <JCHEM_PKA_STRONGEST_BASIC>
-6.44127258416189

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
50.38680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxycarbamoyl)propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxybenzalpyruvate

> <SYNONYMS>
(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate; (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid; 4-(2-Hydroxyphenyl)-2-oxo-3-butenoic acid; ortho-Hydroxybenzalpyruvate

$$$$