Mrv0541 06101416172D          

 17 18  0  0  0  0            999 V2000
    2.0399   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08991

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
RHAXSHUQNIEUEY-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O2

> <MOLECULAR_WEIGHT>
234.2545

> <EXACT_MASS>
234.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.877139043656993e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.793522446793965

> <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

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.445486329666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9637847293317994

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epirizole

> <SYNONYMS>
4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine; Epirizol; Epirizole; Epirizolum; Mepirizol; Methopyrimazole; Polihexanid

> <INTERNATIONAL_BRANDS>
Karmarte; Mebron

> <SALTS>
Epirizole hydrochloride

$$$$