527103
  -OEChem-04292400282D

 33 33  0     0  0  0  0  0  0999 V2000
    5.5981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    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
    5.4641    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
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAADASgmBIyAIAABACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAkgAAIiYeIzOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

> <PUBCHEM_IUPAC_NAME>
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYKSRLDHXQURKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
260.10241420

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.10241420

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8

$$$$
