6431144
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    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
    5.4641   -1.0000    0.0000 C   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
    2.0000    2.0000    0.0000 C   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
    1.3894   -1.1077    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
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgATRnRACCgCQxEiAI2AA4cBgIYEJAgQAUAAAggADIyAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-5-methyl-2-vinyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethenyl-3-ethyl-5-methylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethenyl-3-ethyl-5-methylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-ethenyl-3-ethyl-5-methylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethenyl-3-ethyl-5-methyl-pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-5-methyl-2-vinyl-pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YSQNQOKRWIKETP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
148.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=CN=C1C=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=CN=C1C=C)C

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.100048

>  <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>
1  4  8
1  7  8
2  5  8
2  8  8
4  5  8
7  8  8

$$$$
