24981619
  -OEChem-05102418312D

 59 62  0     1  0  0  0  0  0999 V2000
    6.3301   -0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -5.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -6.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -6.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -6.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -5.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 34  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 48  1  0  0  0  0
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 20 51  1  0  0  0  0
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 23 26  1  0  0  0  0
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 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24981619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McBAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHwQAQAAADQjB2BwwwYMAAAKIAiVSUHDCABAlAgAIiBkIZMgIYDLAlZGUIQhghgDIyYcYiACOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[3-(trifluoromethyl)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl]phenyl]-[3-(trifluoromethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[4-(4-fluorophenyl)piperazino]sulfonylphenyl]-[3-(trifluoromethyl)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25F4N3O3S/c24-19-6-8-20(9-7-19)28-11-13-30(14-12-28)34(32,33)21-5-1-3-17(15-21)22(31)29-10-2-4-18(16-29)23(25,26)27/h1,3,5-9,15,18H,2,4,10-14,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
TUTFTMPESLHDBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
499.15527549

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F4N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=C(C=C4)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=C(C=C4)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.15527549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  3
23  26  8
23  27  8
24  26  8
24  28  8
25  30  8
25  31  8
27  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$