1175
  -OEChem-11300616202D

 16 17  0     0  0  0  0  0  0999 V2000
    3.7321    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
    3.7321   -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
    3.7321    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   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1175

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H

> <PUBCHEM_CACTVS_XLOGP>
-1.62

> <PUBCHEM_CACTVS_EXACT_MASS>
168.028

> <PUBCHEM_OPENEYE_MF>
C5H4N4O3

> <PUBCHEM_OPENEYE_MW>
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>
99.33

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
168.028

> <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>
24

> <PUBCHEM_SUBSTANCE_ID>
149180

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000069932

> <PUBCHEM_SUBSTANCE_SYNONYM>
13154-20-6
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
1H-Purine-2,6,8-triol
2,6,8-Trihydroxypurine
2,6,8-Trioxopurine
2,6,8-Trioxypurine
33278-42-1
34318-07-5
42911-25-1
42911-27-3
42911-28-4
530-13-2
69-93-2
7,9-Dihydro-1H-purine-2,6,8(3H)-trione
AI3-15432
EINECS 200-720-7
Lithic acid
NSC 3975
Purine-2,6,8(1H,3H,9H)-trione
URIC ACID

> <PUBCHEM_GENERIC_REGISTRY_NAME>
13154-20-6
33278-42-1
34318-07-5
42911-25-1
42911-27-3
42911-28-4
530-13-2
69-93-2

> <PUBCHEM_XREF_EXT_ID>
000069932

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000069932

> <PUBCHEM_CID_ASSOCIATIONS>
1175  1

> <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

$$$$