250388
  -OEChem-04252412042D

 17 18  0     1  0  0  0  0  0999 V2000
    4.5981    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjuAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAEAAAAAADgAQCAAACAwBgAABAALAAgAoAAMwNAYAAAEAAAABAAHgAAGCQAgAQCAUAAAIBSIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3,7-dihydropurine-2,6,8-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3,7-dihydropurine-2,6,8-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3,7-dihydropurine-2,6,8-trione

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3,7-dihydropurine-2,6,8-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-oxidanyl-3,7-dihydropurine-2,6,8-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxyuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
LTQYPAVLAYVKTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
184.02325462

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
184.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12=NC(=O)NC1(C(=O)NC(=O)N2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12=NC(=O)NC1(C(=O)NC(=O)N2)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.02325462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3

$$$$