644111
  -OEChem-10051720253D

 20 19  0     1  0  0  0  0  0999 V2000
    1.3106    1.4577    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -1.8612   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.2067   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.2602   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.2821    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.1707   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0175   -0.5883    0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5503   -0.5633    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.1615   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.5260    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.3375   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -0.7313    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -0.6789    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -1.5481   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.4690   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.7181    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.3239    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -1.7218   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.2828    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.0817    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  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
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H](O)[C@H](O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1

> <INCHI_KEY>
ZAQJHHRNXZUBTE-UCORVYFPSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.066263454623505e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
13.580238360962252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-1,3,4,5-tetrahydroxypentan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.63669695

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.664335132176857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238210756327804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797457089641277

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
31.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$