52794166
  -OEChem-05042407192D

 42 43  0     1  0  0  0  0  0999 V2000
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  8  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52794166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxo-prop-1-enyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[3-[(<I>E</I>)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[3-[(E)-3-keto-3-(3-methoxyphenyl)prop-1-enyl]phenoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O5/c1-13(19(21)22)24-17-8-3-5-14(11-17)9-10-18(20)15-6-4-7-16(12-15)23-2/h3-13H,1-2H3,(H,21,22)/b10-9+/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRQYVBJDUMDDCU-LXKVQUBZSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
326.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1=CC=CC(=C1)C=CC(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)OC1=CC=CC(=C1)/C=C/C(=O)C2=CC(=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
8  1  5
10  14  8
11  14  8
12  18  8
12  19  8
18  20  8
19  22  8
20  23  8
22  23  8
6  11  8
6  9  8
7  10  8
7  9  8

$$$$