69911045
  -OEChem-05122408332D

 56 56  0     0  0  0  0  0  0999 V2000
    6.3301    2.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    3.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786    3.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217    4.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    3.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    3.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    4.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    4.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390    4.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    4.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875    3.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672    3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366    4.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    4.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    5.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69911045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7AAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACADBAwQvkBfMEACgABInZAAAgC0REqAJQIAYMACASAIAiAAUAAAIEAKAACEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-decylimidazol-2-yl)methyl]butan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-decyl-2-imidazolyl)methyl]-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-decylimidazol-2-yl)methyl]butan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-[(1-decylimidazol-2-yl)methyl]butan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-decylimidazol-2-yl)methyl]butan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl-[(1-decylimidazol-2-yl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H35N3/c1-3-5-7-8-9-10-11-12-15-21-16-14-20-18(21)17-19-13-6-4-2/h14,16,19H,3-13,15,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VNBYXCSFPRQPEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
293.283098129

> <PUBCHEM_MOLECULAR_FORMULA>
C18H35N3

> <PUBCHEM_MOLECULAR_WEIGHT>
293.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCN1C=CN=C1CNCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCN1C=CN=C1CNCCCC

> <PUBCHEM_CACTVS_TPSA>
29.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.283098129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
1  15  8
15  19  8
3  12  8
3  19  8

$$$$