53167
  -OEChem-06222219303D

 19 19  0     0  0  0  0  0  0999 V2000
    1.0133    0.0000   -0.3050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    0.0000    0.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.2074    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.2073    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.2002   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.2002   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0000    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.2874    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.0987   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0986   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    1.2875    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.2732   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -2.0822    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.0823    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    1.2735   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.0000   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -0.8789   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.0000    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    0.8787   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  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 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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3

> <INCHI_KEY>
PVOAHINGSUIXLS-UHFFFAOYSA-N

> <FORMULA>
C5H12N2

> <MOLECULAR_WEIGHT>
100.165

> <EXACT_MASS>
100.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010979031573926

> <JCHEM_AVERAGE_POLARIZABILITY>
11.97797372289202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpiperazine

> <JCHEM_LOGP>
-0.3457588926666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.330534192956586

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
30.743499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[(2-methyl-5-{4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl

> <JCHEM_VEBER_RULE>
1

$$$$