70661894
  -OEChem-05112417062D

 47 43  0     0  0  0  0  0  0999 V2000
    0.0000    4.5300    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7690    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    8.1569    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7089    5.8469    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7690    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    9.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749    6.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2089    6.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    9.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    8.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    9.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    9.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649    6.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    5.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    7.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8989    7.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    6.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2458    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  2  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
M  CHG  4   1  -1   2  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70661894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADASAmAQyDoPAAgCIAiDSCAACAAAkIAAIiIEOCMgIJjKAFRKAcQAkwBEImYeI7CTOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-carboxyphenolate;trimethylammonium;bromide;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
4-carboxyphenolate;trimethylammonium;bromide;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-carboxyphenolate;trimethylazanium;bromide;hydrate

> <PUBCHEM_IUPAC_NAME>
4-carboxyphenolate;trimethylazanium;bromide;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-carboxyphenolate;trimethylazanium;bromide;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-carboxyphenolate;trimethylammonium;bromide;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O3.2C3H9N.BrH.H2O/c8-6-3-1-5(2-4-6)7(9)10;2*1-4(2)3;;/h1-4,8H,(H,9,10);2*1-3H3;1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
GBDXQTLVOXWNRV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
354.11542

> <PUBCHEM_MOLECULAR_FORMULA>
C13H27BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
355.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](C)C.C[NH+](C)C.C1=CC(=CC=C1C(=O)O)[O-].O.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)C.C[NH+](C)C.C1=CC(=CC=C1C(=O)O)[O-].O.[Br-]

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$