Mrv1572010231516032D          

 23 25  0  0  0  0            999 V2000
   -0.1568    1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -0.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    1.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  2  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001270

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2

> <INCHI_KEY>
ROAIXOJGRFKICW-UHFFFAOYSA-N

> <FORMULA>
C15H21N5O3

> <MOLECULAR_WEIGHT>
319.365

> <EXACT_MASS>
319.164439556

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
17.604750599736583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane; 2-(phenylformamido)acetic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.5255454843333334

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.086777361882415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5912387558835803

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3083417398569668

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
46.117700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formin; hippuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001270

> <NAME>
Methenamine hippurate

> <DRUG_DRUGBANK_ID>
DB06799

> <DRUG_NAME>
Methenamine

> <CAS_NUMBER>
5714-73-8

> <UNII>
M329791L57

$$$$