70270754
  -OEChem-05072408012D

 75 75  0     1  0  0  0  0  0999 V2000
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    8.9282    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0781   -5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0201   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6401   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  3 75  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 11  1  0  0  0  0
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  9 41  1  0  0  0  0
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 12 47  1  0  0  0  0
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 13 48  1  0  0  0  0
 14 20  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 24  1  0  0  0  0
 17 54  1  0  0  0  0
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 18 57  1  0  0  0  0
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 19 59  1  0  0  0  0
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 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
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 21 23  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 28  2  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70270754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4LwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[3,5-bis(1-methyloctoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[3,5-di(nonan-2-yloxy)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[3,5-bis(1-methyloctoxy)phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O4/c1-5-7-9-11-13-15-22(3)30-25-19-24(17-18-27(28)29)20-26(21-25)31-23(4)16-14-12-10-8-6-2/h17-23H,5-16H2,1-4H3,(H,28,29)/b18-17+

> <PUBCHEM_IUPAC_INCHIKEY>
YZVQFHPRSGEPDW-ISLYRVAYSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
432.32395988

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCCCCC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.32395988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  19  3
14  20  3
21  23  8
21  26  8
22  23  8
22  27  8
26  28  8
27  28  8

$$$$