Mrv1909 11181900102D          

 18 15  0  0  0  0            999 V2000
    4.9543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.7425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
 10  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8 12  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000270

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN7O.ClH.2H2O/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);1H;2*1H2

> <INCHI_KEY>
LTKVFMLMEYCWMK-UHFFFAOYSA-N

> <FORMULA>
C6H13Cl2N7O3

> <MOLECULAR_WEIGHT>
302.119

> <EXACT_MASS>
301.045692731

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.00873206622474

> <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 dihydrate hydrochloride

> <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>
DBSALT000270

> <NAME>
Amiloride hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB00594

> <DRUG_NAME>
Amiloride

> <CAS_NUMBER>
17440-83-4

> <UNII>
FZJ37245UC

$$$$