1110
  -OEChem-10051719083D

 14 13  0     0  0  0  0  0  0999 V2000
    2.8998   -0.8740    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.8812    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.2670   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.2651   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.5438    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.5341   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.0626   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.0620    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.1857   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.1642    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.1567   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.1747    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4688    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.4818    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
KDYFGRWQOYBRFD-UHFFFAOYSA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9755799552040574

> <JCHEM_AVERAGE_POLARIZABILITY>
10.141334051490146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedioic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.6869121792916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5541665109763474

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$