Mrv1652304272018432D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005660

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

> <INCHI_KEY>
DNSISZSEWVHGLH-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.611627271998472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanamide

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.11481618399999992

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96057135799394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.512295169198965

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.693800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyramide

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005660

> <GENERIC_NAME>
Butyroamide

$$$$