Mrv1718003191818092D          

  6  5  0  0  0  0            999 V2000
   -0.2899    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02013

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02013

> <NAME>
hydracrylic acid derivatives

> <UNII>
S5F79YAO6U

$$$$