87466
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    4.5981   -0.5000    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
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  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 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87466

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
73.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQxEiAIUAA4cAgAYEJAkQCUAAAAgADAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-propylpyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-propylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-propylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propylpyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylpyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DJLLTFRHLPVCEL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
122.084398

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC=CN=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC=CN=C1

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.084398

>  <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>
1  5  8
1  8  8
2  7  8
2  9  8
5  7  8
8  9  8

$$$$
