Mrv0541 02231216102D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02377

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=Nc2ncnc2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H3,6,8,9,10,11)

> <INCHI_KEY>
InChIKey=IOJBSLDWMHFRAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.97413099490961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
150.041584775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopurin-6-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.1573833876666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
150.1182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.907098448422213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8661165973698206

> <JCHEM_POLAR_SURFACE_AREA>
97.54999999999998

> <JCHEM_REFRACTIVITY>
37.24229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanine

$$$$