68424
  -OEChem-04282310003D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.0753    1.0509    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.7785   -0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.2249   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.1935    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.0446   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    0.1014    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.7037   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.4545    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -2.1197    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.7587    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    1.7502   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.5531    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.8136   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.5642   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.6698   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)

> <INCHI_KEY>
WFKAJVHLWXSISD-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.122

> <EXACT_MASS>
87.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8754784431426307

> <JCHEM_AVERAGE_POLARIZABILITY>
9.473068619105797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanamide

> <JCHEM_LOGP>
0.21323379733333342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.667300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isobutyramide

> <JCHEM_VEBER_RULE>
0

$$$$