31239
  -OEChem-05082423502D

 61 60  0     0  0  0  0  0  0999 V2000
   10.8681    7.3285    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.4651   12.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   14.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    8.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    7.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    7.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    8.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   10.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    9.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    9.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097   10.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   11.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   10.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   10.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   11.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   12.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   14.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   15.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 19  2  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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
31239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACADBEgQ+gJMMEACgADBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hexadecylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexadecylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hexadecylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_NAME>
1-hexadecylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexadecylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cetylpyridin-1-ium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YMKDRGPMQRFJGP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
339.2692779

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
340.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
3.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.2692779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
2  19  8
2  20  8
20  22  8
21  23  8
22  23  8

$$$$