94971
  -OEChem-03311014132D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    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
    3.7321   -1.7500    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
    5.2619   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    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    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2500    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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAQQAAAACAiFVwSH8b7JkAigAQZhZACA0C3RGLABUbQoVBCASABgSEAUBAwIAAJgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

> <PUBCHEM_NIST_INCHIKEY>
XTJLAIOQORFEOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
180.046967

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
180.23022

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCSC1=NC=NC2=C1NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCSC1=NC=NC2=C1NC=N2

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.046967

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  6  8
3  10  8
3  8  8
4  12  8
4  7  8
5  12  8
5  8  8
6  7  8
6  8  8

$$$$