61503
  -OEChem-02201918263D

 12 11  0     1  0  0  0  0  0999 V2000
   -1.3910   -1.1177    0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.0410    0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.1171   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.1081    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    1.1687   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -0.0829    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.3549    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    0.9076   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.1491   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    1.2531   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.0228    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.9141    0.0044 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  6  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.053681838559413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669649383241333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.839800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$