58264600
  -OEChem-04232422472D

 42 43  0     0  0  0  0  0  0999 V2000
    3.7320    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8700    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 22  1  0  0  0  0
  3 41  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 21  2  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 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  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 21  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>
58264600

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-3-26-19(25)14-7-5-12(9-16(14)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>
BXRUZOFSLIGQCP-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=C(C=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C=C(C=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  11  8
11  17  8
12  13  8
13  16  8
14  18  8
15  19  8
16  18  8
17  19  8
8  10  8
8  15  8
9  12  8
9  14  8

$$$$