208901
  -OEChem-06282408372D

 52 53  0     1  0  0  0  0  0999 V2000
    8.9282    5.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    5.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    4.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -5.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -6.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    5.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    6.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
 10  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADBSgmAKyDoAABgKIAiDSCHICCAAgIAAIiAFGCIgNJjKEMR6CeCCkwBELqAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXGTZJYQWSUFET-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
408.12427427

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.12427427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  14  8
11  15  8
14  18  8
15  19  8
16  21  8
16  22  8
17  18  8
17  19  8
10  2  6
21  25  8
22  26  8
24  25  8
24  26  8

$$$$
