101003
 OpenBabel05082101102D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.4487    0.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101003

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAB4AAAHgQAAAAACAzl1ga+hZIIFEioAbx3xAAC2CR1OjAI2BU+eMgMZnLkNRqWGSCkwBHoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-furylmethylsulfanyl)-3-methyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-furanylmethylthio)-3-methylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylmethylsulfanyl)-3-methyl-pyrazine

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PFRSWMCUERVSAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
206.051384

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CN=C1SCC2=CC=CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CN=C1SCC2=CC=CO2

>  <PUBCHEM_CACTVS_TPSA>
64.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.051384

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
11  12  8
13  14  8
2  12  8
2  6  8
3  13  8
3  7  8
4  14  8
4  8  8
6  9  8
7  8  8
9  11  8

$$$$
