107689
  -OEChem-07061812183D

 12 11  0     1  0  0  0  0  0999 V2000
   -1.3875    1.1182    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.0368    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.1148   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.1118    0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3669   -1.1626   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    0.0781    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.3748    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.8968   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.2376   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.1472   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    1.7604    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.9049    0.0279 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>
DB14475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.05675743839785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.8398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(α)-lactate

> <JCHEM_VEBER_RULE>
0

$$$$