Mrv1652305261923582D          

  9  9  0  0  0  0            999 V2000
   19.3441   -4.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4944   -4.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0819   -3.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5595   -3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9464   -4.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4944   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1618   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8270   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9069   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022715

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=NC=C1CCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3

> <INCHI_KEY>
CPAGZVLINCPJEH-UHFFFAOYSA-N

> <FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.1716

> <EXACT_MASS>
125.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.917294955909469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.8158188426666664

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.779748590476665

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
37.125800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylhistamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022715

> <GENERIC_NAME>
3-Methylhistamine

$$$$