70636093
  -OEChem-04252422162D

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    8.1962   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7679    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2429    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6352    2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6853    2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 59  1  0  0  0  0
  2 30  1  0  0  0  0
  2 60  1  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
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  5  8  1  0  0  0  0
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  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
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  9 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70636093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGDAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30O4/c27-25(28)21-11-13-23(19(15-21)5-1-3-17-7-8-17)24-14-12-22(26(29)30)16-20(24)6-2-4-18-9-10-18/h11-18H,1-10H2,(H,27,28)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XMCWMLKGFSMIKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
406.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
17  19  8
17  21  8
18  20  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8

$$$$