70588665
  -OEChem-04252406522D

 38 39  0     0  0  0  0  0  0999 V2000
    5.1350   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  3  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70588665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaMNR6CeSCl4BELqYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1-oxo-3-phenylprop-2-enyl)phenoxy]propanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-cinnamoylphenoxy)malonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14O6/c19-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)24-16(17(20)21)18(22)23/h1-11,16H,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DBHYRKCXDYDFTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
326.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.07903816

> <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>
1

> <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
15  18  8
15  19  8
16  17  1
18  22  8
19  23  8
22  24  8
23  24  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$