70597686
  -OEChem-05112422272D

 36 36  0     1  0  0  0  0  0999 V2000
    4.5981    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    1.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620    2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACCjBAwQvkBcMEACgABInZAAAgC0REqAJQAA4MACASAIAiAAUAAAIAAKAACEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-1-(1-methylhexyl)imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-1-heptan-2-ylimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-1-heptan-2-ylimidazole

> <PUBCHEM_IUPAC_NAME>
2-ethyl-1-heptan-2-ylimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-1-heptan-2-yl-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-1-(1-methylhexyl)imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22N2/c1-4-6-7-8-11(3)14-10-9-13-12(14)5-2/h9-11H,4-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFMBXBQINITIGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
194.178298710

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22N2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)N1C=CN=C1CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)N1C=CN=C1CC

> <PUBCHEM_CACTVS_TPSA>
17.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.178298710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  8  8
10  12  8
2  12  8
2  8  8
3  7  3

$$$$