74315891
  -OEChem-04292400372D

 53 55  0     1  0  0  0  0  0999 V2000
    5.8301    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    2.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 34  1  0  0  0  0
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 24 46  1  0  0  0  0
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 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
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 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74315891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAACAAADFSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgJNjKANRiCcQAlwAELqYfIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(acetoxymethyl)-4-benzoyloxy-5,6-dihydroxy-cyclohex-2-en-1-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [5-(acetyloxymethyl)-4-benzoyloxy-5,6-dihydroxy-1-cyclohex-2-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(acetyloxymethyl)-4-benzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[5-(acetyloxymethyl)-4-benzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(acetyloxymethyl)-5,6-bis(oxidanyl)-4-(phenylcarbonyloxy)cyclohex-2-en-1-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [5-(acetoxymethyl)-4-benzoyloxy-5,6-dihydroxy-cyclohex-2-en-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O8/c1-15(24)29-14-23(28)19(31-22(27)17-10-6-3-7-11-17)13-12-18(20(23)25)30-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LVQXSADIPBMJHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
426.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1(C(C=CC(C1O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1(C(C=CC(C1O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
9  1  3
19  22  8
19  23  8
11  2  3
20  24  8
20  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  30  8
28  31  8
29  31  8
10  3  3
12  4  3

$$$$
