1188
  -OEChem-05302104132D

 15 16  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
    2.0000   -1.1900    0.0000 O   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
    5.5443    0.6147    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  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
    3.7320    0.8100    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
    6.1279   -0.1900    0.0000 C   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
    5.7369    1.2040    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
    6.7479   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  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 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIBSJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
LRFVTYWOQMYALW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
152.03342538

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.03342538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  10  8
3  8  8
4  11  8
4  7  8
5  10  8
5  9  8
6  11  8
6  8  8
7  8  8
7  9  8

$$$$
