59153460
  -OEChem-05132414042D

 56 55  0     1  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1 37  1  0  0  0  0
  2 25  1  0  0  0  0
  2 56  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 25  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  RAD  1  20   2
M  END
> <PUBCHEM_COMPOUND_CID>
59153460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,10-16,19,21,23H,2,4,9,17-18,20H2,1H3,(H,24,25)/b7-5-,13-11-,15-3-,19-16+/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTEJPLRBFLHMCC-SNZVOMPYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
343.22731985

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31O3

> <PUBCHEM_MOLECULAR_WEIGHT>
343.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C=CC=CCC=CCC=CC=C[CH]CCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[CH]CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.22731985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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>
4  1  6

$$$$