75049
  -OEChem-03191818093D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.4269   -0.8542   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.8579    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.0897   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.3237    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.2987   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    1.3530   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.0108    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.0227    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.9298    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.8399   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -0.5791   -1.2235 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  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
  3  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>
DBMET02013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2

> <INCHI_KEY>
AKXKFZDCRYJKTF-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.262928954718564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanal

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.9621972763333333

> <ALOGPS_LOGS>
0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.272938178872536

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.776133393648752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4363702124560094

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
18.119899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxypropionaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$