6578
  -OEChem-02282013473D

 12 11  0     0  0  0  0  0  0999 V2000
    0.5255    1.3061   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.6866    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.7681   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.0701    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.0785   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.3939   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4298    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.5743    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.6973    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.7294   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.7013    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.2524    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  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
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04161

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
QLNJFJADRCOGBJ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6581342396114837e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6945418955979905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.3297524810000001

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.86181019456188

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5535251997308577

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.0928

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$