3260017
  -OEChem-10051719593D

 12 11  0     0  0  0  0  0  0999 V2000
    0.2973    1.4233   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.7695   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.7938    0.8680 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.6636   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.3885    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.7797    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.2411   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.1529    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -0.2430    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -1.1783    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   -1.5963   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    0.4954   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB02637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KHPXUQMNIQBQEV-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
OC(=O)C(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1

> <INCHI_KEY>
KHPXUQMNIQBQEV-UHFFFAOYSA-M

> <FORMULA>
C4H3O5

> <MOLECULAR_WEIGHT>
131.0636

> <EXACT_MASS>
130.998048206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999643387405733

> <JCHEM_AVERAGE_POLARIZABILITY>
9.675973349230333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-3-oxopropanoate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.0418976006666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5760342518737325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4098314603350404

> <JCHEM_PKA_STRONGEST_BASIC>
-9.874004724451435

> <JCHEM_POLAR_SURFACE_AREA>
94.5

> <JCHEM_REFRACTIVITY>
35.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$