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
> <DRUGBANK_ID>
DB00594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amiloride

> <SYNONYMS>
Amilorida [INN-Spanish]; Amiloride HCL; Amiloride hydrochloride; Amiloride hydrochloride hydrate; Amiloridum [INN-Latin]; Amyloride

> <BRANDS>
Amipramidin; Amipramizid; Amipramizide; Amiprazidine; Guanamprazin; Guanamprazine; Midamor

> <CHEMICAL_FORMULA>
C6H8ClN7O

> <MOLECULAR_WEIGHT>
229.627

> <EXACT_MASS>
229.04788562

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

> <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

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

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
17.69

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.89

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
19.99

> <JCHEM_POLAR_SURFACE_AREA>
159.29

> <JCHEM_REFRACTIVITY>
56.69

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

$$$$