Mrv1652305221920212D          

 22 22  0  0  0  0            999 V2000
    0.8444    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -2.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -2.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    1.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554    1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 14 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 14  1  4  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012595

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)=NCCC1=CN=CN1.CC(O)=NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H11N3O/c2*1-6(11)9-3-2-7-4-8-5-10-7/h2*4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

> <INCHI_KEY>
YGZLECLYVAYZKA-UHFFFAOYSA-N

> <FORMULA>
C14H22N6O2

> <MOLECULAR_WEIGHT>
306.3635

> <EXACT_MASS>
306.180423978

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24979117637225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(N-[2-(1H-imidazol-5-yl)ethyl]ethanimidic acid)

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-1.3640740529271953

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.956227955735002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3844497803047675

> <JCHEM_PKA_STRONGEST_BASIC>
6.902393722678243

> <JCHEM_POLAR_SURFACE_AREA>
61.269999999999996

> <JCHEM_REFRACTIVITY>
42.194599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(acetylhistamine)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012595

> <GENERIC_NAME>
N-Acetylhistamine

$$$$