10080339
  -OEChem-06162217273D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.9094    0.0447   -1.3752 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.0001   -0.0269 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.1904    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.1633    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.7597   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.7657   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.0236    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.0487   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.3782    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.2542    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.0659   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -1.1360   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.1597    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    1.1900    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.1337   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.9149    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -0.0566    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.8859    0.4250 H   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
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DBMET00960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$