Mrv1652302241718322D          

 23 24  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
    4.2300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -0.0000    0.0000 O   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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002250

> <DATABASE_NAME>
drugbank

> <SMILES>
C1N2CN3CN1CN(C2)C3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4.C6H8O7/c1-7-2-9-4-8(1)5-10(3-7)6-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
UAMIYHCXAONPMG-UHFFFAOYSA-N

> <FORMULA>
C12H20N4O7

> <MOLECULAR_WEIGHT>
332.313

> <EXACT_MASS>
332.133199

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
15.50640357527398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002250

> <NAME>
Methenamine citrate

> <DRUG_DRUGBANK_ID>
DB06799

> <DRUG_NAME>
Methenamine

> <CAS_NUMBER>
34317-08-3

> <UNII>
Q4U8R77416

$$$$