24860889
  -OEChem-04252407042D

 63 64  0     1  0  0  0  0  0999 V2000
    2.3660   -1.0390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.7710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5856    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 13  1  6  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  6  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  6  0  0  0
 12 20  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 41  1  0  0  0  0
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 14 19  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 59  1  0  0  0  0
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 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24860889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAACAAADSjBmBQyCIMAAgDIEiDSCAiCAAAgAAAIiAEIBIgIIDKAkRGEYAhkgACIiAeY2eOeQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S,4R)-1-[(1S)-1-isopentyl-4-methyl-pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]-4-piperidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>S</I>,4<I>R</I>)-1-[(5<I>S</I>)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S,4R)-1-[(1S)-1-isoamyl-4-methyl-pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32F3NO2/c1-17(2)5-11-22(12-6-18(3)4)29-14-13-19(16-24(30)31)15-23(29)20-7-9-21(10-8-20)25(26,27)28/h7-10,18-19,22-23H,1,6,12-16H2,2-4H3,(H,30,31)/t19-,22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NIEMQBKCYCTFEI-PTUXOGIPSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
435.23851375

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C#CC(=C)C)N1CCC(CC1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC[C@@H](C#CC(=C)C)N1CC[C@H](C[C@H]1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.23851375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  15  6
14  18  8
14  19  8
18  22  8
19  23  8
22  26  8
23  26  8
7  13  6
8  14  6

$$$$