6885082
  -OEChem-04252412312D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5981    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6885082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAECAAADAThmAYyDoAQBgCoAjDzCAACCAAkIAAIiAEmiNgNJrKENRqCeSKkwBEKuYeIyDCOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[(<I>E</I>)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-[(E)-hydroximinomethyl]-2-methoxy-phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-11-2-5-13(6-3-11)16(18)19/h2-9,20H,10H2,1H3,(H,18,19)/b17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
VUMURMIANPQZCK-RQZCQDPDSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
301.09502258

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
301.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=N/O)OCC2=CC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
88.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.09502258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
11  17  8
12  18  8
13  19  8
14  15  8
14  19  8
16  17  8
16  18  8
7  11  8
7  12  8
9  10  8
9  13  8

$$$$