Mrv1572010231516052D          

 21 23  0  0  0  0            999 V2000
    0.4867    1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001271

> <DATABASE_NAME>
drugbank

> <SMILES>
C1N2CN3CN1CN(C2)C3.OC(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2

> <INCHI_KEY>
UXNFIJPHRQEWRQ-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O3

> <MOLECULAR_WEIGHT>
292.339

> <EXACT_MASS>
292.15354052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
14.635553295536823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane; 2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formin; mandelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001271

> <NAME>
Methenamine mandelate

> <DRUG_DRUGBANK_ID>
DB06799

> <DRUG_NAME>
Methenamine

> <CAS_NUMBER>
587-23-5

> <UNII>
695N30CINR

$$$$