Mrv1909 02282018472D          

  5  4  0  0  0  0            999 V2000
    0.3520   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04161

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04161

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propionamide

> <SYNONYMS>
Propanimidic acid; Propionic acid amide; Propionic amide

$$$$