Mrv1652305221920212D          

 16 16  0  0  0  0            999 V2000
   -0.1786    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -1.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012596

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC1=CN=CN1.NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9N3/c2*6-2-1-5-3-7-4-8-5/h2*3-4H,1-2,6H2,(H,7,8)

> <INCHI_KEY>
CLIIFKDZHSLNHY-UHFFFAOYSA-N

> <FORMULA>
C10H18N6

> <MOLECULAR_WEIGHT>
222.2901

> <EXACT_MASS>
222.159294606

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
11.98781348542319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-(1H-imidazol-5-yl)ethan-1-amine)

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.0394949083333334

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50167343101393

> <JCHEM_PKA_STRONGEST_BASIC>
9.789627652842823

> <JCHEM_POLAR_SURFACE_AREA>
54.699999999999996

> <JCHEM_REFRACTIVITY>
32.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1H-imidazole-5-ethanamine)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012596

> <GENERIC_NAME>
Histamine

$$$$