9945785
  -OEChem-04282423112D

 42 43  0     1  0  0  0  0  0999 V2000
    8.5991   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8312    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -0.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
  9  2  1  6  0  0  0
  2 32  1  0  0  0  0
 13  3  1  6  0  0  0
  3 33  1  0  0  0  0
 14  4  1  1  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  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 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9945785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGCMgJNjKCMRKCcAAlwBELuYfK7DzOIAAAAAAAAABCAAIQAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-1,3,4-trihydroxy-5-[(<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMRSEYFENKXDIS-QHAYPTCMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
338.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
338.31

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

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
19  20  8
19  21  8
9  2  6
20  22  8
21  23  8
22  24  8
23  24  8
13  3  6
14  4  5

$$$$
