92268
  -OEChem-04182412292D

 17 18  0     0  0  0  0  0  0999 V2000
    7.1279   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEAAAAAADgAQAAAACAgBAAABAALAAACoAAZgdACAAAEAAAABAAAAABCAQAAAAAAQAAAIBQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-7,9-dihydro-1H-purine-2,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-7,9-dihydro-1H-purine-2,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-7,9-dihydro-1<I>H</I>-purine-2,8-dione

> <PUBCHEM_IUPAC_NAME>
6-amino-7,9-dihydro-1H-purine-2,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-7,9-dihydro-1H-purine-2,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-7,9-dihydro-1H-purine-2,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
XFBOJHLYDJZYSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
167.04432442

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12=C(NC(=O)N=C1NC(=O)N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12=C(NC(=O)N=C1NC(=O)N2)N

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.04432442

> <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>
3  11  8
3  8  8
4  11  8
4  9  8
5  10  8
5  12  8
6  12  8
6  9  8
8  10  8
8  9  8

$$$$