70568693
  -OEChem-05132413012D

 40 41  0     0  0  0  0  0  0999 V2000
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    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
    3.4030   -2.0000    0.0000 O   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
    9.4651   -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
    9.4651    0.5000    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
   10.3312   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    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
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    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
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    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
   12.0632    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
    5.1350   -2.0000    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
    8.1316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.1200    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
   11.1972   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  4 40  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70568693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwCIAABgCIAqDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIqYfLyPCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-benzoylphenyl)methoxycarbonyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-benzoylphenyl)methoxy-oxomethyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-benzoylphenyl)methoxycarbonyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2-benzoylphenyl)methoxycarbonyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-(phenylcarbonyl)phenyl]methoxycarbonyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-benzoylbenzyl)oxycarbonylbut-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O5/c1-13(11-17(20)21)19(23)24-12-15-9-5-6-10-16(15)18(22)14-7-3-2-4-8-14/h2-10H,1,11-12H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ATVJTQSXXOYERL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
324.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(CC(=O)O)C(=O)OCC1=CC=CC=C1C(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(CC(=O)O)C(=O)OCC1=CC=CC=C1C(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
12  15  8
12  16  8
13  14  8
15  18  8
16  19  8
18  21  8
19  21  8
6  10  8
6  7  8
7  11  8

$$$$