16211989
  -OEChem-04252402372D

 31 29  0     0  0  0  0  0  0999 V2000
    4.6598    0.0000    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    6.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4768    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    8.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    7.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    5.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    5.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    6.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
16211989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
107

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAACAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl(trimethyl)ammonium;fluoride;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-(phenylmethyl)ammonium;fluoride;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl(trimethyl)azanium;fluoride;hydrate

> <PUBCHEM_IUPAC_NAME>
benzyl(trimethyl)azanium;fluoride;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-(phenylmethyl)azanium;fluoride;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl(trimethyl)ammonium;fluoride;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N.FH.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;;/h4-8H,9H2,1-3H3;1H;1H2/q+1;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RQVPEOYSZICMEA-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
187.137242360

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18FNO

> <PUBCHEM_MOLECULAR_WEIGHT>
187.25

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

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

> <PUBCHEM_CACTVS_TPSA>
1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.137242360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$