9557441
  -OEChem-05082423082D

 22 22  0     0  0  0  0  0  0999 V2000
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9557441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAiBmAAyCIAQAgCoAyDyCAACAAAkAAAIiAEwCNgIJrKAFRCAcQAkwAEImYeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-N-hydroxy-C-methyl-carbonimidoyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E)-1-hydroxyiminoethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-<I>N</I>-hydroxy-<I>C</I>-methylcarbonimidoyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetohydroximoylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-6+

> <PUBCHEM_IUPAC_INCHIKEY>
HRCAILHWVPAPRE-UXBLZVDNSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
179.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
179.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\O)/C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
5  6  8
5  8  8
6  9  8
8  10  8
9  11  8

$$$$