2723601
 OpenBabel05082101102D

 16 17  0  0  0  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  0  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
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    1.2040    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 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723601

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHAQQAAAACAgBVgQFsBbJkACkAQZhZACAgC2REKABUYAoVACASABASAAUAAAIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_NAME>
2-amino-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3,7-dihydropurine-6-thione

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
WYWHKKSPHMUBEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
167.026566

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=S)N=C(N2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=S)N=C(N2)N

>  <PUBCHEM_CACTVS_TPSA>
111

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.026566

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  8  8
3  11  8
3  7  8
4  11  8
4  8  8
5  10  8
5  9  8
7  8  8
7  9  8

$$$$
