790
  -OEChem-05201321402D

 14 15  0     0  0  0  0  0  0999 V2000
    2.8660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_NAME>
3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
FDGQSTZJBFJUBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
136.038511

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
136.11146

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)N=CN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)N=CN2

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.038511

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
3  10  8
3  7  8
4  7  8
4  9  8
5  10  8
5  8  8
6  7  8
6  8  8

$$$$