Mrv1652302241718312D          

 11 11  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
    3.2163    0.0000    0.0000 Cl  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
M  END
> <DATABASE_ID>
DBSALT002225

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H

> <INCHI_KEY>
UQVDQSWZQXDUJB-UHFFFAOYSA-N

> <FORMULA>
C5H6ClN5

> <MOLECULAR_WEIGHT>
171.59

> <EXACT_MASS>
171.0311729

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.36679124628735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9H-purin-6-amine hydrochloride

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5310127299999999

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
adenine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002225

> <NAME>
Adenine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00173

> <DRUG_NAME>
Adenine

> <CAS_NUMBER>
2922-28-3

> <UNII>
364H11M7OD

$$$$