439231
  -OEChem-07061814403D

 11 10  0     1  0  0  0  0  0999 V2000
   -0.4664   -1.3421    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.0319    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.0198   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6188    0.7352    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.5947   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.0609   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.7656    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.2389    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.7658   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.6176   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -1.8453   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1

> <INCHI_KEY>
BSABBBMNWQWLLU-VKHMYHEASA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.160243507150511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropanal

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.6304457703333334

> <ALOGPS_LOGS>
0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.012501689049575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307254345910668

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.914400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lactaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$