22319801
  -OEChem-05062417312D

 46 47  0     1  0  0  0  0  0999 V2000
    5.4641    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -2.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -2.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  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 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22319801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAACBAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaENRqCcSAk4BEJqYfI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4Z)-7,8-dihydroxy-6-oxo-cyclodec-4-en-1-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic acid [(4Z)-7,8-dihydroxy-6-oxo-1-cyclodec-4-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>Z</I>)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(4Z)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4Z)-7,8-bis(oxidanyl)-6-oxidanylidene-cyclodec-4-en-1-yl] 4-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic acid [(4Z)-7,8-dihydroxy-6-keto-cyclodec-4-en-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O6/c1-23-13-8-6-12(7-9-13)18(22)24-14-4-2-3-5-15(19)17(21)16(20)11-10-14/h3,5-9,14,16-17,20-21H,2,4,10-11H2,1H3/b5-3-

> <PUBCHEM_IUPAC_INCHIKEY>
USWHTRCVJADPPJ-HYXAFXHYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
334.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)OC2CCC=CC(=O)C(C(CC2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)OC2CC/C=C\C(=O)C(C(CC2)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
7  1  3
18  19  8
18  20  8
19  21  8
10  2  3
20  22  8
21  23  8
22  23  8
12  3  3

$$$$