Mrv1909 06162221272D          

  7  7  0  0  0  0            999 V2000
   -0.2566    1.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.7714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <DATABASE_ID>
DBMET00960

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1([O-])CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c1-6(7)4-2-3-5-6/h2-5H2,1H3

> <INCHI_KEY>
YIZTVEDOQDZLOH-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.149

> <EXACT_MASS>
101.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017958790294270559

> <JCHEM_AVERAGE_POLARIZABILITY>
11.31520104173076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidin-1-ium-1-olate

> <JCHEM_LOGP>
-0.5284082509999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.293446268181226

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
29.573999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00960

> <NAME>
N-methylpyrrolidine N-oxide

> <CAS_NUMBER>
7529-17-1

> <UNII>
3AG3AB9JHQ

$$$$