Mrv1718007061814402D          

  6  5  0  0  0  0            999 V2000
   -0.3675   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0687    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  3  5  2  0  0  0  0
  1  2  1  1  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03776

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03776

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactaldehyde

> <SYNONYMS>
(2s)-2-Hydroxypropanal; (S)-lactaldehyde; L-2-Hydroxypropionaldehyde; L-lactaldehyde

$$$$