 
  Mrv0541 07091216312D          
 
 15 16  0  0  0  0            999 V2000
    7.9747  -10.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -9.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892  -11.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635  -11.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   -9.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635   -9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456  -10.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106   -9.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456   -9.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635   -8.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310  -11.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149   -9.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295   -9.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1115   -8.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001589

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(NC(CN2)C(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)

> <INCHI_KEY>
QSIYONWVWDSRRO-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O3

> <MOLECULAR_WEIGHT>
211.1781

> <EXACT_MASS>
211.070539179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00312408400456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.970613747538095

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.121145670762168

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6692422568404885

> <JCHEM_PKA_STRONGEST_BASIC>
4.841325540574429

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
58.1195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
