11223325
  -OEChem-05132421122D

 65 66  0     1  0  0  0  0  0999 V2000
    2.8660    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    3.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    4.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    4.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    0.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 60  1  0  0  0  0
  2 20  1  0  0  0  0
  2 61  1  0  0  0  0
  3 26  1  0  0  0  0
  3 65  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  6  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
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 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  2  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
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 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11223325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADwSAmAAyDoAAAgCIAiDSCAACAAAgIAAAiAEGCMgIJzKCERKAcAAlwBUImYeI6PSPwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S)-3-[4-(1,1-dimethylheptyl)-2,6-dihydroxy-phenyl]-4-isopropenyl-cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-(1-methylethenyl)-1-cyclohexenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S)-3-[4-(2-methyloctan-2-yl)-2,6-bis(oxidanyl)phenyl]-4-prop-1-en-2-yl-cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S)-3-[4-(1,1-dimethylheptyl)-2,6-dihydroxy-phenyl]-4-isopropenyl-cyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O4/c1-6-7-8-9-12-25(4,5)18-14-21(26)23(22(27)15-18)20-13-17(24(28)29)10-11-19(20)16(2)3/h13-15,19-20,26-27H,2,6-12H2,1,3-5H3,(H,28,29)/t19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LDMILSDGSQMZOB-UXHICEINSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
400.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)(C)C1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)(C)C1=CC(=C(C(=C1)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  21  8
11  22  8
19  21  8
20  22  8
5  15  6
6  31  6
9  19  8
9  20  8

$$$$