Mrv1909 11181900102D          

 15 15  0  0  0  0            999 V2000
   -1.0716    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  7  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2  5  2  0  0  0  0
  5  9  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00594

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N

> <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>
XSDQTOBWRPYKKA-UHFFFAOYSA-N

> <FORMULA>
C6H8ClN7O

> <MOLECULAR_WEIGHT>
229.627

> <EXACT_MASS>
229.04788562

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.004164002612725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.4954324606666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.81367730138951

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426254308302052

> <JCHEM_PKA_STRONGEST_BASIC>
7.345919090361843

> <JCHEM_POLAR_SURFACE_AREA>
156.79

> <JCHEM_REFRACTIVITY>
67.18119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00594

> <SECONDARY_ACCESSION_NUMBERS>
APRD00790; EXPT00514

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amiloride

> <SYNONYMS>
3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide; Amilorid; Amilorida; Amiloride; Amiloridum; Amipramidin; Amipramidine; Amyloride; N-amidino-3,5-diamino-6-chloropyrazinecarboxamide

> <PRODUCTS>
Aa-amilzide; Alti-amiloride Hctz; Ami-hydro Tab; Amiloride Hydrochloride; Amiloride Hydrochloride Tablets, USP; Amiloride Hydrochloride and Hydrochlorothiazide; Amiloride Hydrocloride; Midamor; Midamor Tablets 5mg; Moduret; Mylan-amilazide; Novamilor; Nu-amilzide 5/50 Mg Tab; Penta-amiloride Hctz Tablets; Riva-amilzide 5/50 mg

> <INTERNATIONAL_BRANDS>
Arumil; Kaluril; Modamide; Moduretic

> <SALTS>
Amiloride hydrochloride; Amiloride hydrochloride dihydrate

$$$$