578818
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.0272    0.5182   -0.0809 N   0  0  0  0  0  0  0  0  0  1
    5.0453    3.2462   -0.0271 N   0  0  0  0  0  0  0  0  0  2
    2.7407   -1.1287    0.0258 C   0  0  3  0  0  0  0  0  0  3
    2.5992    0.4166    0.1071 C   0  0  0  0  0  0  0  0  0  4
    1.3279   -1.7469    0.0482 C   0  0  0  0  0  0  0  0  0  5
    3.5453   -1.6867    1.2285 C   0  0  0  0  0  0  0  0  0  6
    3.9281    1.1507    0.0268 C   0  0  0  0  0  0  0  0  0  7
    1.4235   -3.2811   -0.0629 C   0  0  0  0  0  0  0  0  0  8
    3.9416    2.6191    0.0521 C   0  0  0  0  0  0  0  0  0  9
    6.2397    1.2115   -0.1596 C   0  0  0  0  0  0  0  0  0 10
    2.6535    3.3846    0.1626 C   0  0  0  0  0  0  0  0  0 11
    6.2487    2.5428   -0.1337 C   0  0  0  0  0  0  0  0  0 12
    7.5301    0.4542   -0.2689 C   0  0  0  0  0  0  0  0  0 13
    3.2389   -1.3991   -0.9163 H   0  0  0  0  0  0  0  0  0 14
    1.9705    0.7497   -0.7187 H   0  0  0  0  0  0  0  0  0 15
    2.1214    0.6702    1.0534 H   0  0  0  0  0  0  0  0  0 16
    0.8330   -1.4827    0.9828 H   0  0  0  0  0  0  0  0  0 17
    0.7508   -1.3593   -0.7913 H   0  0  0  0  0  0  0  0  0 18
    3.6259   -2.7702    1.1410 H   0  0  0  0  0  0  0  0  0 19
    3.0332   -1.4348    2.1572 H   0  0  0  0  0  0  0  0  0 20
    4.5431   -1.2480    1.2338 H   0  0  0  0  0  0  0  0  0 21
    0.4217   -3.7102   -0.0463 H   0  0  0  0  0  0  0  0  0 22
    1.9993   -3.6715    0.7762 H   0  0  0  0  0  0  0  0  0 23
    1.9171   -3.5481   -0.9973 H   0  0  0  0  0  0  0  0  0 24
    1.8189    2.6860    0.2198 H   0  0  0  0  0  0  0  0  0 25
    2.5333    4.0227   -0.7130 H   0  0  0  0  0  0  0  0  0 26
    2.6727    4.0013    1.0612 H   0  0  0  0  0  0  0  0  0 27
    7.1932    3.0835   -0.1955 H   0  0  0  0  0  0  0  0  0 28
    8.3614    1.1573   -0.3189 H   0  0  0  0  0  0  0  0  0 29
    7.5176   -0.1577   -1.1708 H   0  0  0  0  0  0  0  0  0 30
    7.6501   -0.1880    0.6037 H   0  0  0  0  0  0  0  0  0 31
  1  7  2  0  0  0
  1 10  1  0  0  0
  2  9  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  8  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 11  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>
578818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADQjBFgQugBIIEACgARRnRAAAgCQxEiAAWAA4cAgAYEJAkQCUAAAggADISAMQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyl-3-(2-methylbutyl)pyrazine

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-3-(2-methylbutyl)pyrazine

> <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-3-(2-methylbutyl)pyrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-3-(2-methylbutyl)pyrazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethyl-3-(2-methylbutyl)pyrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2/c1-5-8(2)6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ARMKFUTVMIEDJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
178.147

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.274

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CC1=NC(=CN=C1C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CC1=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>
1

> <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  9  8
3  14  3
7  9  8

$$$$