Mrv0541 02231218482D          

 12 13  0  0  0  0            999 V2000
   12.5371   -2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   -3.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5154   -3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371   -4.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8205   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   -4.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8205   -3.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098   -4.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022305

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)

> <INCHI_KEY>
FZWGECJQACGGTI-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.410738215147513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-methyl-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.3656628686666665

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351073076855275

> <JCHEM_PKA_STRONGEST_BASIC>
2.066735324909107

> <JCHEM_POLAR_SURFACE_AREA>
85.3

> <JCHEM_REFRACTIVITY>
43.797799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-methylhypoxanthine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022305

> <GENERIC_NAME>
7-Methylguanine

$$$$