68374
  -OEChem-05302104182D

 18 19  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
    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
    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
    6.1279   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.5652    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
    3.7320   -1.8100    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
    6.4443    1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.7579    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  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAgBlgQHsBfMEACoAQdxdACAgC0XEKABUAGoVECASAhASCAUAIgIBSJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methyl-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methyl-3<I>H</I>-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-methyl-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methyl-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methylxanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
PFWLFWPASULGAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
166.04907545

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.04907545

> <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  10  8
3  7  8
4  12  8
4  8  8
5  12  8
5  9  8
6  10  8
6  8  8
7  8  8
7  9  8

$$$$
