Mrv1652305221920012D          

 33 36  0  0  0  0            999 V2000
   -1.6610   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -3.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -4.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -5.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  2  0  0  0  0
 31 26  2  0  0  0  0
 31 27  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001977

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=NC2=C(N=CN2)C(O)=N1.OC1=NC2=C(N=CN2)C(O)=N1.OC1=NC2=C(N=CN2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/3C5H4N4O2/c3*10-4-2-3(7-1-6-2)8-5(11)9-4/h3*1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
KPILEYHQAXBFOG-UHFFFAOYSA-N

> <FORMULA>
C15H12N12O6

> <MOLECULAR_WEIGHT>
456.3326

> <EXACT_MASS>
456.100276176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
12.936134714270814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(9H-purine-2,6-diol)

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.36956860266666663

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.124746237535179

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.77207674139576

> <JCHEM_PKA_STRONGEST_BASIC>
0.5744840764606708

> <JCHEM_POLAR_SURFACE_AREA>
94.92

> <JCHEM_REFRACTIVITY>
35.8067

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(9H-purine-2,6-diol)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001977

> <GENERIC_NAME>
Xanthine

$$$$