Pyridinoline.mol
  Mrv1652305271900272D          

 12 13  0  0  0  0            999 V2000
   -0.3572   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005613

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=NC=CN=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

> <INCHI_KEY>
HNXQXTQTPAJEJL-UHFFFAOYSA-N

> <FORMULA>
C6H5N5O

> <MOLECULAR_WEIGHT>
163.1368

> <EXACT_MASS>
163.049409807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.462088316670206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.9579753639999999

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00297953422296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8244959899706

> <JCHEM_POLAR_SURFACE_AREA>
93.25999999999999

> <JCHEM_REFRACTIVITY>
41.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxopteridine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005613

> <GENERIC_NAME>
Pterin

$$$$