5284626
  -OEChem-05201312542D

 18 19  0     1  0  0  0  0  0999 V2000
    4.2690   -1.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -1.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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
  8 13  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHAQQAAAACCjFQASBAALAAAQgAAIhJAAAAAEAAAABAAAwAACAQAAASAAUAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5,6-dihydro-3H-purine-6-thiol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5,6-dihydro-3H-purine-6-thiol

> <PUBCHEM_IUPAC_NAME>
2-amino-5,6-dihydro-3H-purine-6-thiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5,6-dihydro-3H-purine-6-thiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5,6-dihydro-3H-purine-6-thiol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2,4,11H,(H3,6,7,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
QODVPPGFYGRVGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
169.042216

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
169.20758

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

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

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.042216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  12  3
8  13  3

$$$$