19667
  -OEChem-05032420162D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
19667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADAThmAYyBoMABACAAiBCAACCCAAgIAAIiAAODIgOJiKEsRuHOCjkwBGYqAeQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-dimethyl-(2-phenoxyethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
dimethyl-(2-phenoxyethyl)-(phenylmethyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-dimethyl-(2-phenoxyethyl)azanium

> <PUBCHEM_IUPAC_NAME>
benzyl-dimethyl-(2-phenoxyethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl-(2-phenoxyethyl)-(phenylmethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-dimethyl-(2-phenoxyethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
AVWWVJUMXRXPNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
256.170139325

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22NO+

> <PUBCHEM_MOLECULAR_WEIGHT>
256.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.170139325

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  14  8
12  14  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  10  8
8  9  8
9  11  8

$$$$