76152
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
87.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQAAAAACAjBVgSugRIIEAigARRnRAAA0CRRGjAIUBQ4cAAAQEBgAAAUAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-methylsulfanyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(methylthio)pyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-methylsulfanylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-methylsulfanylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-methylsulfanyl-pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-(methylthio)pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PPPFFGVGWFKTHX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
140.040819

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CN=C1SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CN=C1SC

>  <PUBCHEM_CACTVS_TPSA>
51.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.040819

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  4  8
2  7  8
3  5  8
3  8  8
4  5  8
7  8  8

$$$$
