3034000
  -OEChem-05241304022D

 17 18  0     0  0  0  0  0  0999 V2000
    2.8660   -1.8776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHAQQAAAACAgBVgQHsBfMEACkAQZhZACAgC0REKABUIAoVACASABASAAUAAAIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-methyl-3H-purine-6-thione

> <PUBCHEM_IUPAC_CAS_NAME>
9-methyl-3H-purine-6-thione

> <PUBCHEM_IUPAC_NAME>
9-methyl-3H-purine-6-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-methyl-3H-purine-6-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-methyl-3H-purine-6-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)

> <PUBCHEM_IUPAC_INCHIKEY>
HDAZBCXPLJHIIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
166.031317

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
166.20364

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C1NC=NC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C1NC=NC2=S

> <PUBCHEM_CACTVS_TPSA>
74.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.031317

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  8  8
3  11  8
3  6  8
4  7  8
4  8  8
5  10  8
5  11  8
6  7  8
7  10  8

$$$$