6474310
  -OEChem-04282423402D

 61 63  0     1  0  0  0  0  0999 V2000
   11.5263   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 33  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6474310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>R</I>)-3,5-bis[[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRZBCHWVBQOTNZ-RDJMKVHDSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
516.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
516.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
105

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
15  2  6
26  28  8
26  30  8
27  29  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  36  8
35  37  8

$$$$
