1794427
  -OEChem-01250809492D

 43 44  0     1  0  0  0  0  0999 V2000
    8.0622   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
  2 33  1  0  0  0  0
 14  3  1  1  0  0  0
  3 34  1  0  0  0  0
 15  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1794427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1/f/h22H

> <PUBCHEM_CACTVS_XLOGP>
-0.1

> <PUBCHEM_EXACT_MASS>
354.095082

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
354.30872

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.095082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_SUBSTANCE_ID>
24892649

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
C3878_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
C3878_SIGMA
Chlorogenic acid

> <PUBCHEM_XREF_EXT_ID>
C3878_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/C3878?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
1794427  1

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  2  5
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
14  3  5
15  4  5

$$$$