Mrv1652302241718312D          

 25 26  0  0  0  0            999 V2000
   -1.4858   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002226

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC1=C2N=CNC2=NC=N1.NC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)

> <INCHI_KEY>
LQXHSCOPYJCOMD-UHFFFAOYSA-N

> <FORMULA>
C10H12N10O4S

> <MOLECULAR_WEIGHT>
368.33

> <EXACT_MASS>
368.07637008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
12.36679124628735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(9H-purin-6-amine); sulfuric acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5310127299999999

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.902802067883083

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.900737359558539

> <JCHEM_PKA_STRONGEST_BASIC>
4.250966932952243

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
36.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(adenine); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002226

> <NAME>
Adenine sulfate

> <DRUG_DRUGBANK_ID>
DB00173

> <DRUG_NAME>
Adenine

> <CAS_NUMBER>
321-30-2

> <UNII>
741GJF3K9M

$$$$