Mrv1652302241718322D          

 18 18  0  0  0  0            999 V2000
   -1.6671    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002294

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O2.ClH/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15;/h5-6H,1-4H3;1H

> <INCHI_KEY>
YJVOCLSBUGKSCI-UHFFFAOYSA-N

> <FORMULA>
C11H15ClN4O2

> <MOLECULAR_WEIGHT>
270.72

> <EXACT_MASS>
270.0883534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.723650279195887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine hydrochloride

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.445486329666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7415162792669627

> <JCHEM_POLAR_SURFACE_AREA>
62.06

> <JCHEM_REFRACTIVITY>
62.7062

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebron hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002294

> <NAME>
Epirizole hydrochloride

> <DRUG_DRUGBANK_ID>
DB08991

> <DRUG_NAME>
Epirizole

> <UNII>
138HY1BQ0T

$$$$