44144038
  -OEChem-04262408152D

 42 45  0     1  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEgBQAAAGwAAAAAADQSAmAsyDoAABACIAqBSAAACCAAgIAAIiAEGiMgdJjKEMRqgMCIkwBEOqQeIyPCOoAABAAAIQABAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxy-phenyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoranyl-2-methoxy-phenyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxy-phenyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17FO4/c1-23-20-16(3-2-4-17(20)21)14-7-13(8-15(22)9-14)12-5-6-18-19(10-12)25-11-24-18/h2-6,9-10,13H,7-8,11H2,1H3/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KBUYVNGJNIZOLB-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
340.11108718

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC=C1F)C2=CC(=O)CC(C2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC=C1F)C2=CC(=O)C[C@@H](C2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.11108718

> <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>
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  19  8
13  20  8
14  16  8
15  18  8
16  17  8
17  18  8
19  22  8
20  23  8
22  24  8
23  24  8
6  9  6
9  14  8
9  15  8

$$$$