Mrv0541 09131211492D          

 16 17  0  0  0  0            999 V2000
    5.0013    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09242

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(C)=NC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)

> <INCHI_KEY>
WPNJAUFVNXKLIM-UHFFFAOYSA-N

> <FORMULA>
C9H12ClN5O

> <MOLECULAR_WEIGHT>
241.677

> <EXACT_MASS>
241.073037738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6463602892733249

> <JCHEM_AVERAGE_POLARIZABILITY>
23.570104980815643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.5387770663333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.2619138667058465

> <JCHEM_POLAR_SURFACE_AREA>
71.43

> <JCHEM_REFRACTIVITY>
63.41069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09242

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Moxonidine

> <SYNONYMS>
(2R,4R)-1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8- quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid; Moxonidina; Moxonidine; Moxonidinum

> <INTERNATIONAL_BRANDS>
Cynt

> <SALTS>
Moxonidine hydrochloride

$$$$