92824
  -OEChem-02212012013D

 15 14  0     1  0  0  0  0  0999 V2000
    0.3372    1.6125    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.3842   -0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.9613    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4591    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.8599   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.3120   -0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5472   -0.6094    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -0.1628   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.1256   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.3861   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -1.6237   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.6446    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    2.2085   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.6910   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6752    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  9  1  0  0  0  0
  3 15  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
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
BJEPYKJPYRNKOW-UWTATZPHSA-N

> <FORMULA>
C4H6O5

> <MOLECULAR_WEIGHT>
134.0874

> <EXACT_MASS>
134.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9868470385173223

> <JCHEM_AVERAGE_POLARIZABILITY>
10.926494198525464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1136414279999998

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.127730317344291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1983571934669475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9130352388514544

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
24.8752

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$