Mrv1909 11171900472D          

 11 11  0  0  0  0            999 V2000
    2.0903    1.6294    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -1.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.2802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
  3  8  1  0  0  0  0
  8  2  2  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  5  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
DBSALT000350

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C1=NC=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1

> <INCHI_KEY>
PTJRZVJXXNYNLN-UHFFFAOYSA-M

> <FORMULA>
C5H3N4NaO

> <MOLECULAR_WEIGHT>
158.0933

> <EXACT_MASS>
158.020455413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.309282222953701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1H-pyrazolo[3,4-d]pyrimidin-4-olate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.03115159166666659

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.007142054869755

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.469395654647746

> <JCHEM_PKA_STRONGEST_BASIC>
1.2530594454947508

> <JCHEM_POLAR_SURFACE_AREA>
77.52

> <JCHEM_REFRACTIVITY>
45.534699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000350

> <NAME>
Allopurinol sodium

> <DRUG_DRUGBANK_ID>
DB00437

> <DRUG_NAME>
Allopurinol

> <CAS_NUMBER>
17795-21-0

> <UNII>
428673RC2Z

$$$$