Mrv0541 02231220322D          

 13 14  0  0  0  0            999 V2000
   19.8406   -4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -5.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5341   -4.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5341   -3.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244   -4.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6099   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7535   -4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7535   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0156   -4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7903   -5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006037

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C(=O)NC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)

> <INCHI_KEY>
VHPXSVXJBWZORQ-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O2

> <MOLECULAR_WEIGHT>
181.1521

> <EXACT_MASS>
181.059974493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.2912202012509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-methyl-6,7,8,9-tetrahydro-3H-purine-6,8-dione

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.5916920126666665

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.299485697361225

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.173445997577497

> <JCHEM_PKA_STRONGEST_BASIC>
0.5126020101796166

> <JCHEM_POLAR_SURFACE_AREA>
99.82000000000001

> <JCHEM_REFRACTIVITY>
52.5045

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-methyl-3,9-dihydropurine-6,8-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006037

> <GENERIC_NAME>
8-Hydroxy-7-methylguanine

> <SYNONYMS>
8-hydroxy-7-methylguanine

$$$$