131636627
  -OEChem-06252205242D

 79 82  0     1  0  0  0  0  0999 V2000
    9.8312    0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8312    0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   -0.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -3.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6613   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8312    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3312    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6412    1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6613   -1.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3933   -1.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9904   -3.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3933   -4.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1254   -1.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1254   -4.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
 19  2  1  1  0  0  0
  2 24  1  0  0  0  0
 20  3  1  6  0  0  0
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  9 25  2  0  0  0  0
 10 41  1  0  0  0  0
 10 74  1  0  0  0  0
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 11 75  1  0  0  0  0
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 12 76  1  0  0  0  0
 13 47  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 19  1  0  0  0  0
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 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  3  0  0  0
 26 59  1  0  0  0  0
 27 30  2  3  0  0  0
 27 60  1  0  0  0  0
 28 31  2  3  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 31 34  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
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 35 41  1  0  0  0  0
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 40 46  2  0  0  0  0
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 41 47  2  0  0  0  0
 42 47  1  0  0  0  0
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 43 48  2  0  0  0  0
 44 49  2  0  0  0  0
 45 48  1  0  0  0  0
 45 72  1  0  0  0  0
 46 49  1  0  0  0  0
 46 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131636627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABUAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRaCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4-hydroxy-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>R</I>)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R)-1,3,5-tris[3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyloxy]-4-oxidanyl-cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R)-1,3,5-tricaffeoyloxy-4-hydroxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/t27-,28-,32?,34?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSKVJEAKVWAQTA-QTLOJIOFSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
678.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C34H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
678.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
258

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
678.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
996

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  2  5
26  29  1
27  30  1
28  31  1
20  3  6
32  35  8
32  36  8
33  37  8
33  39  8
34  38  8
34  40  8
35  41  8
36  42  8
37  43  8
38  44  8
39  45  8
40  46  8
41  47  8
42  47  8
43  48  8
44  49  8
45  48  8
46  49  8

$$$$
