885
  Mrv0541 02231215042D          

 17 19  0  0  0  0            999 V2000
    4.3846   -1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00885

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)

> <INCHI_KEY>
HIANJWSAHKJQTH-UHFFFAOYSA-N

> <FORMULA>
C10H8N6O

> <MOLECULAR_WEIGHT>
228.2101

> <EXACT_MASS>
228.075958908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982260250963723

> <JCHEM_AVERAGE_POLARIZABILITY>
21.96159054389632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.458706813333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245680652197901

> <JCHEM_PKA_STRONGEST_BASIC>
2.2149090658369848

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
63.350300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00885

> <SECONDARY_ACCESSION_NUMBERS>
APRD00394

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pemirolast

> <SYNONYMS>
Pemirolast; Pemirolastum

> <PRODUCTS>
Alamast

> <INTERNATIONAL_BRANDS>
Alegysal; Pemirox

> <SALTS>
Pemirolast potassium

$$$$