70867607
  -OEChem-05082418592D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7320   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  3  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70867607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqAcCAkwBEIqAeIyPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-3-(4-prop-1-enoxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-3-(4-prop-1-enoxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenyl-3-(4-prop-1-enoxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-phenyl-3-(4-prop-1-enoxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyl-3-(4-prop-1-enoxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-3-(4-prop-1-enoxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O3/c1-2-12-21-16-10-8-15(9-11-16)17(13-18(19)20)14-6-4-3-5-7-14/h2-12,17H,13H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
PJAKUEDJZVILER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
282.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=COC1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=COC1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
11  17  8
13  15  8
14  15  8
16  18  8
17  18  8
19  20  1
4  6  3
5  8  8
5  9  8
7  10  8
7  11  8
8  13  8
9  14  8

$$$$