5473385
  -OEChem-05112417102D

 16 17  0     1  0  0  0  0  0999 V2000
    4.2690   -1.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -0.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5473385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHAQQAAAACCjBQAQBAALAAAAkAAIhJAAAAAEAAAABAAAwAACAQAAASAAUAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_NAME>
2-amino-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3,5-dihydropurine-6-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2H,(H3,6,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
UHLHHUAQNRJGFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
167.02656635

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
167.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2C(=N1)NC(=NC2=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2C(=N1)NC(=NC2=S)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.02656635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  9  3

$$$$