Mrv0541 04041303002D          

 15 16  0  0  0  0            999 V2000
    1.5815    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    1.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022424

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

> <INCHI_KEY>
QABAUCFGPWONOG-UHFFFAOYSA-N

> <FORMULA>
C7H5N5O3

> <MOLECULAR_WEIGHT>
207.1463

> <EXACT_MASS>
207.039239051

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.77980408186097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-0.9145421303333332

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.015709879388929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4448710959754054

> <JCHEM_PKA_STRONGEST_BASIC>
0.4761060936040173

> <JCHEM_POLAR_SURFACE_AREA>
130.56

> <JCHEM_REFRACTIVITY>
48.7006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxo-3H-pteridine-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Amino-4-hydroxy-6-pteridinecarboxylic acid

> <CAS>
948-60-7

> <SYNONYMS>
6-Carboxypterin

$$$$