Mrv1572004191603232D          

  8  8  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_ID>
CHEM011886

> <DATABASE_NAME>
chemdb

> <SMILES>
[NH3+]C1CCCC([NH3+])C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/p+2

> <INCHI_KEY>
GEQHKFFSPGPGLN-UHFFFAOYSA-P

> <FORMULA>
C6H16N2

> <MOLECULAR_WEIGHT>
116.207

> <EXACT_MASS>
116.130251363

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.461946772738933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,3-bis(aminium)

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-0.39258266333333336

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.710155437412883

> <JCHEM_POLAR_SURFACE_AREA>
55.28

> <JCHEM_REFRACTIVITY>
56.80200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane-1,3-bis(aminium)

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Cyclohexanediamine

> <CAS>
3385-21-5

$$$$