79014
  -OEChem-10051719573D

 12 11  0     1  0  0  0  0  0999 V2000
    0.0701    1.4173    0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.8637    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -0.5587    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    0.5723   -0.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4108   -0.0964   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -0.4707   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    1.1704   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.7670   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.6489   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.1664   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    1.9044    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.2613    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1

> <INCHI_KEY>
MNQZXJOMYWMBOU-VKHMYHEASA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4479078334592137e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
8.049429148957353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.447541009174884

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.840315378273393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.4581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$