Mrv1652305221920272D          

 24 26  0  0  0  0            999 V2000
    1.6060    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014518

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(=N)NC2=C(N=CN2)C1=O.CN1C(=N)NC2=C(N=CN2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H7N5O/c2*1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2*2H,1H3,(H2,7,10)(H,8,9)

> <INCHI_KEY>
XIUGXLYVSVNLRR-UHFFFAOYSA-N

> <FORMULA>
C12H14N10O2

> <MOLECULAR_WEIGHT>
330.3054

> <EXACT_MASS>
330.130119742

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
15.387402978985614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(2-imino-1-methyl-2,3,6,9-tetrahydro-1H-purin-6-one)

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.01004353199999982

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.138790541914222

> <JCHEM_PKA_STRONGEST_BASIC>
3.097363998447561

> <JCHEM_POLAR_SURFACE_AREA>
84.87

> <JCHEM_REFRACTIVITY>
52.9809

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1-methyl-(8CI)-guanine)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014518

> <GENERIC_NAME>
1-Methylguanine

$$$$