619
  Mrv1909 06222223302D          

  7  7  0  0  0  0            999 V2000
    2.3654   -2.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -4.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -4.9506    0.0000 C   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03527

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03527

> <NAME>
Deaminated imatinib

> <UNII>
B92I95EL9Q

$$$$