Mrv1572003301603012D          

 18 19  0  0  0  0            999 V2000
   -1.0132    0.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    0.3208    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4317    0.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.4896    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7273   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  2  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 18 12  1  0  0  0  0
 16 12  2  0  0  0  0
  7  2  2  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   8  -1  17   1
M  END
> <DATABASE_ID>
DBSALT000925

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CC1=CC=CN2C(=O)C(=CN=C12)C1=NN=N[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N6O.K/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;/h2-5H,1H3;/q-1;+1

> <INCHI_KEY>
NMMVKSMGBDRONO-UHFFFAOYSA-N

> <FORMULA>
C10H7KN6O

> <MOLECULAR_WEIGHT>
266.305

> <EXACT_MASS>
266.03184036

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.483606133418167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 5-{9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.2350392720000002

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6019035285241365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0506724055356798

> <JCHEM_POLAR_SURFACE_AREA>
84.22999999999999

> <JCHEM_REFRACTIVITY>
64.08680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 5-{9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000925

> <NAME>
Pemirolast potassium

> <DRUG_DRUGBANK_ID>
DB00885

> <DRUG_NAME>
Pemirolast

> <CAS_NUMBER>
100299-08-9

> <UNII>
497A17OUUE

$$$$