2IH
  Mrv0541 02241213062D          

 16 17  0  0  0  0            999 V2000
   -2.6091   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06968

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CCCN1C=CN=C1)CCN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2

> <INCHI_KEY>
CHRPUSCNMSNSKL-UHFFFAOYSA-N

> <FORMULA>
C12H18N4

> <MOLECULAR_WEIGHT>
218.2981

> <EXACT_MASS>
218.153146596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5530882772547279

> <JCHEM_AVERAGE_POLARIZABILITY>
25.14163332095451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4518385139999996

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.836104245440011

> <JCHEM_POLAR_SURFACE_AREA>
35.64

> <JCHEM_REFRACTIVITY>
64.56200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)

$$$$