57208581
  -OEChem-04262406072D

 37 38  0     0  0  0  0  0  0999 V2000
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   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
    5.1350   -2.0000    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
    4.2690   -2.5000    0.0000 C   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
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    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
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    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
    5.1350   -4.0000    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
    3.4030   -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
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57208581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwCIAABgCIAqDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYeLyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-allyloxycarbonylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[oxo-[4-[oxo(prop-2-enoxy)methyl]phenyl]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-prop-2-enoxycarbonylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-prop-2-enoxycarbonylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-prop-2-enoxycarbonylphenyl)carbonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-allyloxycarbonylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14O5/c1-2-11-23-18(22)13-9-7-12(8-10-13)16(19)14-5-3-4-6-15(14)17(20)21/h2-10H,1,11H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WXNVPZAKIJWZIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
310.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
11  15  8
12  14  8
12  15  8
13  17  8
16  18  8
17  18  8
6  10  8
6  11  8
7  13  8
7  9  8
9  16  8

$$$$