57090312
  -OEChem-05132401102D

 41 42  0     0  0  0  0  0  0999 V2000
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57090312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAIyzoLABgCIAiXSWACCCAAlIgAIiAEHbMgOJjrEtZuHe6jm1BHI+cf6yDCOAEABAAACEAAAgAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-5-(2-amino-3-methoxy-benzoyl)oxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-5-[(2-amino-3-methoxyphenyl)-oxomethoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamido-5-(2-amino-3-methoxybenzoyl)oxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-5-(2-amino-3-methoxybenzoyl)oxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-5-(2-azanyl-3-methoxy-phenyl)carbonyloxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-5-(2-amino-3-methoxy-benzoyl)oxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O6/c1-9(20)19-13-7-6-10(8-12(13)16(21)22)25-17(23)11-4-3-5-14(24-2)15(11)18/h3-8H,18H2,1-2H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MLUXBYFXRYSJNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
344.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=C(C=C1)OC(=O)C2=C(C(=CC=C2)OC)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=C(C=C1)OC(=O)C2=C(C(=CC=C2)OC)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10083623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  13  8
11  14  8
11  18  8
12  13  8
12  16  8
14  17  8
15  16  8
17  20  8
18  21  8
20  21  8
9  10  8
9  15  8

$$$$