Mrv1572004191602382D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009268

> <DATABASE_NAME>
chemdb

> <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_POLARIZABILITY>
11.868687209915949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpiperazine

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.3457588926666667

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.46221674084593

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
30.743499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperazine, 1-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Methylpiperazine

> <CAS>
109-01-3

> <TYPES>
PMT

$$$$