23665728
  -OEChem-05142414582D

 32 32  0     0  0  0  0  0  0999 V2000
   10.6603   -0.1550    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23665728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAyBmAAwyIBAAACIAqTSSACCAAAkAAAIiAEARMgIIDqAlZGAIYBkwAEIyce8yPCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(2-amino-3-benzoyl-phenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(2-amino-3-benzoylphenyl)acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(2-amino-3-benzoylphenyl)acetate

> <PUBCHEM_IUPAC_NAME>
sodium;2-(2-amino-3-benzoylphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[2-azanyl-3-(phenylcarbonyl)phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(2-amino-3-benzoyl-phenyl)acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
MJAQSCHBMPGJES-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
277.07148753

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12NNaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
277.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.07148753

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
6  10  8
6  7  8
7  8  8
8  11  8

$$$$