13740
 OpenBabel05082101102D

 49 48  0  0  0  0  0  0  0  0999 V2000
    8.3531    5.1200    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    5.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    7.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    9.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    8.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    8.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    9.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  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 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
13740

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-dimethyl-octyl-ammonium;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
dimethyl-octyl-(phenylmethyl)ammonium;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-dimethyl-octylazanium;chloride

>  <PUBCHEM_IUPAC_NAME>
benzyl-dimethyl-octylazanium;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl-octyl-(phenylmethyl)azanium;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-dimethyl-octyl-ammonium;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
PXFDQFDPXWHEEP-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
283.206678

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H30ClN

>  <PUBCHEM_MOLECULAR_WEIGHT>
283.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.206678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
10  13  8
10  14  8
13  16  8
14  17  8
16  19  8
17  19  8

$$$$
