70654184
  -OEChem-05032423422D

 36 34  0     0  0  0  0  0  0999 V2000
    6.2089    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    7.4300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.1200    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
    7.0749    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    5.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    5.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 36  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70654184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADASAmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetramethylammonium;4-vinylphenol;hydroxide

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethenylphenol;tetramethylammonium;hydroxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethenylphenol;tetramethylazanium;hydroxide

> <PUBCHEM_IUPAC_NAME>
4-ethenylphenol;tetramethylazanium;hydroxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethenylphenol;tetramethylazanium;hydroxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetramethylammonium;4-vinylphenol;hydroxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O.C4H12N.H2O/c1-2-7-3-5-8(9)6-4-7;1-5(2,3)4;/h2-6,9H,1H2;1-4H3;1H2/q;+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JTKSFQVPIPQXNA-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
211.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
211.30

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

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

> <PUBCHEM_CACTVS_TPSA>
21.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$