181976
  -OEChem-10051720383D

 18 17  0     0  0  0  0  0  0999 V2000
    0.0641    0.8600    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.7823   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.6441    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    1.2361   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.0433   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.0172   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8293   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.8722   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.0157   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.0445   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.6630   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -1.4491    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.4749   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -1.5287   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.4919    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    1.5218    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.2607    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.1007    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
ZQHYXNSQOIDNTL-UHFFFAOYSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9986831423555398

> <JCHEM_AVERAGE_POLARIZABILITY>
12.809688049870932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0288179093333332

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.294116866528298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5233997663487395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.913303860550256

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
29.4995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$