54703377
  -OEChem-05082406162D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0000    1.1900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54703377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAyBmAAyzoLAAgCIAiXSWACCAAAlIgAIiAEGbMgIJzbAlZOEcUhn9BnI2YeY2SOeCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-acetamido-2-carboxy-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
5-acetamido-2-carboxyphenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-acetamido-2-carboxyphenolate

> <PUBCHEM_IUPAC_NAME>
5-acetamido-2-carboxyphenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-acetamido-2-carboxy-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetamido-2-carboxy-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YBTVSGCNBZPRBD-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
194.04533274

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8NO4-

> <PUBCHEM_MOLECULAR_WEIGHT>
194.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.04533274

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$