58264598
  -OEChem-04252414552D

 42 43  0     0  0  0  0  0  0999 V2000
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58264598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetyl-4-(4-carboxy-3-ethoxycarbonyl-phenyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetyl-4-(4-carboxy-3-ethoxycarbonylphenyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetyl-4-(4-carboxy-3-ethoxycarbonylphenyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetyl-4-(4-carboxy-3-ethoxycarbonylphenyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-carboxy-3-ethoxycarbonyl-phenyl)-2-ethanoyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetyl-4-(3-carbethoxy-4-carboxy-phenyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-3-26-19(25)16-9-12(5-7-14(16)18(23)24)11-4-6-13(17(21)22)15(8-11)10(2)20/h4-9H,3H2,1-2H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SQLKADOEOQXFST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
356.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C=CC(=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C=CC(=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$