3000241
  -OEChem-05122414142D

 16 17  0     1  0  0  0  0  0999 V2000
    3.4030    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -1.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    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 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHAQQAAAACCjBQAQBAALAAAAkAAABJAAAAAEAAAkBAIAIAAAAQAAASAAUAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_NAME>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4,5,7-tetrahydropurine-6-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-4H,(H,6,7)(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
GLYGRBPLZURLDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
154.03131738

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
154.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2C(N1)C(=S)NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2C(N1)C(=S)NC=N2

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.03131738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3  3
6  8  3

$$$$