594
  Mrv0541 02231214482D          

 15 15  0  0  0  0            999 V2000
    6.3799   -0.0784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00594

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

> <INCHI_KEY>
InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.99291748770876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
229.04788562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8ClN7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.8903691166666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
229.627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.691859100323214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.458863179588512

> <JCHEM_PKA_STRONGEST_BASIC>
3.2857540348413337

> <JCHEM_POLAR_SURFACE_AREA>
159.29000000000002

> <JCHEM_REFRACTIVITY>
56.688399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amiloride

> <SYNONYMS>
Amilorid; Amilorida; Amiloridum; Amipramidin; Amipramidine; Amyloride

> <BRANDS>
Arumil; Diurex; Kaluril; Midamor; Modamide; Moduret; Moduretic

> <SALTS>
Amiloride Hydrochloride

$$$$