Mrv1652302241718322D          

 11 12  0  0  0  0            999 V2000
   -1.0051   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    1.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  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
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002248

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1N2CN3CN1CN(C2)C3

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4.ClH/c1-7-2-9-4-8(1)5-10(3-7)6-9;/h1-6H2;1H

> <INCHI_KEY>
NGDSBQHTMKGUQU-UHFFFAOYSA-N

> <FORMULA>
C6H13ClN4

> <MOLECULAR_WEIGHT>
176.65

> <EXACT_MASS>
176.0828741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.251494743370433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane hydrochloride

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
0.39213385666666695

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.87696536708769

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
36.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002248

> <NAME>
Methenamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06799

> <DRUG_NAME>
Methenamine

> <CAS_NUMBER>
24360-05-2

> <UNII>
A3F8KN5WMU

$$$$