Mrv1909 02232023412D          

 12 11  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04562

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
KQTIIICEAUMSDG-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9747888283484416

> <JCHEM_AVERAGE_POLARIZABILITY>
14.79262659473791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.7311697890000002

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.856543738559703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594567578813867

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
34.377900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04562

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricarballylic acid

> <SYNONYMS>
1,2,3-propanetricarboxylic acid; 3-carboxyglutaric acid; 3-carboxypentanedioic acid; Carballylic acid; Carboxymethylsuccinic acid; β-carboxyglutaric acid

$$$$