6537489
  -OEChem-06191309082D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4030    3.3452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    5.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    0.8452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    2.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    5.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    5.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  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
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6537489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjoABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHAQQCAAACCjBQAQBAALAAAAkAAABJAAAAAEAAAkBAIAIAAAAQAAASAAUAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-4H,(H,6,7)(H,8,9,10);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
IFEFZCPXSZSSQI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
172.041882

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
172.20822

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

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

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.041882

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  12  3
8  13  3

$$$$