70611086
  -OEChem-05142403502D

 39 39  0     1  0  0  0  0  0999 V2000
    5.4641    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAADQDBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAIAiAAUAAAIAAKAACEQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_NAME>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,7-dimethyloctyl)imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24N2/c1-12(2)5-4-6-13(3)7-9-15-10-8-14-11-15/h8,10-13H,4-7,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NFUDPMZTMWDJHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
208.193948774

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24N2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCN1C=CN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)CCN1C=CN=C1

> <PUBCHEM_CACTVS_TPSA>
17.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.193948774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
1  14  8
13  15  8
2  14  8
2  15  8
3  9  3

$$$$