175366
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175366

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQAAAAACAjBVgSugRIIEAigARRnRAAA0CRxGjAIUBQ4cAgAYEBggAAUAAAAAADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-3-methylsulfanylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-3-methylsulfanylpyrazine

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XYHPPOMSLGJAAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
154.05647

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC=CN=C1SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC=CN=C1SC

>  <PUBCHEM_CACTVS_TPSA>
51.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.05647

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  8
2  8  8
3  6  8
3  9  8
5  6  8
8  9  8

$$$$
