1175
  -OEChem-04282423082D

 16 17  0     0  0  0  0  0  0999 V2000
    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    0.9947    0.0000 N   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
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    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    1.5840    0.0000 H   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
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAFgAAAAADgAQAAAACAgBgAABAALAAACIAAVQUACAAAAAAAAAAACAAECAQAAAACAQAAAIBSIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

> <PUBCHEM_IUPAC_CAS_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,9-dihydro-3<I>H</I>-purine-2,6,8-trione

> <PUBCHEM_IUPAC_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,9-dihydro-3H-purine-2,6,8-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
uric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
LEHOTFFKMJEONL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
168.02834000

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
168.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12=C(NC(=O)N1)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12=C(NC(=O)N1)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.02834000

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4  11  8
4  8  8
5  11  8
5  9  8
6  12  8
6  8  8
7  10  8
7  12  8
8  9  8
9  10  8

$$$$
