69677610
  -OEChem-05102415522D

 43 43  0     0  0  0  0  0  0999 V2000
    2.8090   -0.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0890    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664    0.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461    0.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    2.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121    1.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975    1.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    1.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    0.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    0.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6859    2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0548    0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3801    2.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6005    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8485    1.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6298    1.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  2 17  1  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69677610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACADBAwQvkBcMEACwABInZAAAgC0REqAJQAA4MACASAIAiAAUAAAIAAKAACEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-undecylimidazole-1-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-undecyl-1-imidazolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-undecylimidazole-1-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-undecylimidazole-1-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-undecylimidazole-1-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-undecylimidazole-1-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25N3/c1-2-3-4-5-6-7-8-9-10-11-15-17-12-13-18(15)14-16/h12-13H,2-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XZWHGXOBJHTMTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
247.204847810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25N3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC1=NC=CN1C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC1=NC=CN1C#N

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.204847810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
1  16  8
16  17  8
2  14  8
2  17  8

$$$$