198693
  -OEChem-05052422352D

 54 56  0     1  0  0  0  0  0999 V2000
    8.5622    0.4790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 54  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAACAAADBThmBYwCIMABgCIAiDSCACCAAAgAAAIiAEICMgKJiqAMRiHcAAmwAGYuYeAwPAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2<I>H</I>-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CMHQDSBIBSKHFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
473.14256250

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21F6NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
473.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.14256250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
19  22  8
19  24  8
20  23  8
20  25  8
22  28  8
23  29  8
24  30  8
25  31  8
26  28  8
26  30  8
27  29  8
27  31  8

$$$$