69215961
  -OEChem-05052407072D

 60 61  0     1  0  0  0  0  0999 V2000
    6.3206    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4232    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    5.5674    6.0334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811    7.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    6.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    6.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    8.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    3.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422    6.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9422    5.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0762    4.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    5.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8884    6.5720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8884    4.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762    6.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721    5.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    6.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3002    4.7605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0923    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    3.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4721    5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    5.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733    5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    3.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078    4.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    4.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    4.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    4.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747    7.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    7.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    3.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    3.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    7.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422    7.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    7.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4721    5.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    5.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4721    6.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    5.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    6.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    5.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    7.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    5.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    7.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248    8.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    7.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    5.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420    9.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 60  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  6  0  0  0
  4 52  1  0  0  0  0
 17  5  1  1  0  0  0
  5 54  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 24  1  6  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
69215961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OSAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5.ClH.Na/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;1H;/t12-,15-,16?,17+,19+,20+,21+,22+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HJMUOYZUDMYAOV-QTKNXOFOSA-N

> <PUBCHEM_EXACT_MASS>
451.1663492

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30ClFNaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.[Na].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2[C@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.[Na].Cl

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1663492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
11  32  6
16  24  6
18  25  5
12  3  6
13  4  6
17  5  5
9  20  5

$$$$