73157961
  -OEChem-04292400312D

 41 45  0     1  0  0  0  0  0999 V2000
    4.6844    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    1.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    1.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3754    1.9002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4941    0.3678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6844    2.8512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6830    0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    0.3686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9934    1.9002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3030    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    2.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    1.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    4.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    4.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -3.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -4.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  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 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73157961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgASJAAAA0YIAAAAAAAAABAAAAGgAACAAAD0SwmAMyCIAABgCIAiDSCAACAAAkAAAIiAEACMgZJjKANRiicQAlwAEPqYfI6PyPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl)methyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid (3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0<SUP>2,5</SUP>.0<SUP>3,8</SUP>]decan-2-yl)methyl benzoate

> <PUBCHEM_IUPAC_NAME>
(3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl)methyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[8-methyl-3,6-bis(oxidanyl)-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid (3,6-dihydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O6/c1-14-8-16(19)11-7-17(14,20)15(11,13(22-14)23-16)9-21-12(18)10-5-3-2-4-6-10/h2-6,11,13,19-20H,7-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GWQHMWOOQLVRLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
318.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
318.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
13  1  3
10  16  3
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
12  4  3
7  15  3
8  7  3
9  11  3

$$$$
