5778
  -OEChem-05302104142D

 17 18  0     0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAQQAAAACAgBVwSH8b7JkAigAQZhZACA0C3RGLABUbQoVBCASABgSEAUBAwIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylsulfanyl-7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(methylthio)-7H-purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methylsulfanyl-7<I>H</I>-purine

> <PUBCHEM_IUPAC_NAME>
6-methylsulfanyl-7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanyl-7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(methylthio)-7H-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
UIJIQXGRFSPYQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
166.03131738

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
166.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC=NC2=C1NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC=NC2=C1NC=N2

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.03131738

> <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  6  8
2  9  8
3  7  8
3  9  8
4  10  8
4  7  8
5  10  8
5  8  8
6  7  8
6  8  8

$$$$
