17388
  -OEChem-05132415122D

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    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1445   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
17388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAEAAAACADBAAQCAAMQAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAIAgAAEAAAAAAAAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyloctadecan-1-amine oxide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-1-octadecanamine oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyloctadecan-1-amine oxide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyloctadecan-1-amine oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyloctadecan-1-amine oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyloctadecan-1-amine oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UTTVXKGNTWZECK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
313.334464995

> <PUBCHEM_MOLECULAR_FORMULA>
C20H43NO

> <PUBCHEM_MOLECULAR_WEIGHT>
313.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]

> <PUBCHEM_CACTVS_TPSA>
18.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.334464995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$