70179940
  -OEChem-04232405072D

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    6.3301    6.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.1962    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6550    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
    7.1962    2.1550    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
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    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1550    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
    3.7320   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.1919    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
    4.2881   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441   -5.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
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 10 15  2  0  0  0  0
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 11 32  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70179940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADBSgmAoyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJyaGMRqCeCCl4BUIuAeA4PwOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]butoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-oxidanyl-phenoxy]butoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]butoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25FO5/c1-3-15-12-18(16-4-6-17(22)7-5-16)19(23)13-20(15)27-14(2)8-10-26-11-9-21(24)25/h4-7,12-14,23H,3,8-11H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WRVLOGJWQNQRSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
376.16860206

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1OC(C)CCOCCC(=O)O)O)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1OC(C)CCOCCC(=O)O)O)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.16860206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
14  15  8
14  17  8
16  17  8
18  21  8
18  22  8
21  24  8
22  25  8
24  26  8
25  26  8
7  12  3
9  10  8
9  16  8

$$$$