521746
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0796    0.9611    0.0000 N   0  0  0  0  0  0  0  0  0  1
    6.1982    3.6915    0.0001 N   0  0  0  0  0  0  0  0  0  2
    3.8622   -0.5764    0.0002 C   0  0  0  0  0  0  0  0  0  3
    2.4782   -1.2497    0.0004 C   0  0  0  0  0  0  0  0  0  4
    3.6708    0.9496    0.0004 C   0  0  0  0  0  0  0  0  0  5
    2.6417   -2.7791    0.0001 C   0  0  0  0  0  0  0  0  0  6
    5.0048    1.6414    0.0002 C   0  0  0  0  0  0  0  0  0  7
    5.0690    3.1068    0.0003 C   0  0  0  0  0  0  0  0  0  8
    1.2505   -3.4398    0.0002 C   0  0  0  0  0  0  0  0  0  9
    7.3222    1.6099   -0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.8048    3.9189    0.0006 C   0  0  0  0  0  0  0  0  0 11
    7.3791    2.9410   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    8.5891    0.8059   -0.0004 C   0  0  0  0  0  0  0  0  0 13
    4.4155   -0.8762    0.8902 H   0  0  0  0  0  0  0  0  0 14
    4.4152   -0.8760   -0.8901 H   0  0  0  0  0  0  0  0  0 15
    1.9280   -0.9450    0.8906 H   0  0  0  0  0  0  0  0  0 16
    1.9277   -0.9447   -0.8896 H   0  0  0  0  0  0  0  0  0 17
    3.1137    1.2423   -0.8896 H   0  0  0  0  0  0  0  0  0 18
    3.1141    1.2421    0.8907 H   0  0  0  0  0  0  0  0  0 19
    3.1905   -3.0863   -0.8902 H   0  0  0  0  0  0  0  0  0 20
    3.1908   -3.0866    0.8901 H   0  0  0  0  0  0  0  0  0 21
    1.3626   -4.5240    0.0000 H   0  0  0  0  0  0  0  0  0 22
    0.7013   -3.1317   -0.8895 H   0  0  0  0  0  0  0  0  0 23
    0.7016   -3.1320    0.8902 H   0  0  0  0  0  0  0  0  0 24
    2.9433    3.2510    0.0007 H   0  0  0  0  0  0  0  0  0 25
    3.7761    4.5478   -0.8893 H   0  0  0  0  0  0  0  0  0 26
    3.7764    4.5477    0.8905 H   0  0  0  0  0  0  0  0  0 27
    8.3454    3.4453   -0.0003 H   0  0  0  0  0  0  0  0  0 28
    9.4468    1.4785   -0.0006 H   0  0  0  0  0  0  0  0  0 29
    8.6209    0.1772   -0.8904 H   0  0  0  0  0  0  0  0  0 30
    8.6212    0.1772    0.8894 H   0  0  0  0  0  0  0  0  0 31
  1  7  2  0  0  0
  1 10  1  0  0  0
  2  8  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 12  2  0  0  0
 10 13  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQxEiAAWAA4cAgAYEJAkQCUAAAggADISAMQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyl-3-pentyl-pyrazine

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-3-pentylpyrazine

> <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-3-pentylpyrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-3-pentyl-pyrazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-2,5-dimethyl-pyrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2/c1-4-5-6-7-11-10(3)12-8-9(2)13-11/h8H,4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJNUCPVMBFFSSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
178.147

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.274

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=NC(=CN=C1C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=NC(=CN=C1C)C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  7  8
10  12  8
2  12  8
2  8  8
7  8  8

$$$$
