53347905
  -OEChem-05142405002D

 65 67  0     1  0  0  0  0  0999 V2000
    1.4766    5.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    6.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   10.8410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   12.2070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   10.4749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   12.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0747    6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    5.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3426    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    5.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   11.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    8.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    8.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    5.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    4.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    0.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7097    1.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982   11.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 41  1  0  0  0  0
  7 41  1  0  0  0  0
  8 41  1  0  0  0  0
 11 23  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 42  1  0  0  0  0
 13 65  1  0  0  0  0
 14 42  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 27  1  0  0  0  0
 16 52  1  0  0  0  0
 17 27  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 59  1  0  0  0  0
 37 39  2  0  0  0  0
 37 60  1  0  0  0  0
 38 39  1  0  0  0  0
 38 61  1  0  0  0  0
 40 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQSAAADCzF3hazn5LIFgqsAyXyfHDC+LlhKjkJiD2+LJiMZrKkuTuUMChs0ROIqCeY2IMOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-pipecolinamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22F3N3O4S2.C2HF3O2/c1-33-17-9-5-15(6-10-17)19-14-34-22(27-19)28-21(30)20-4-2-3-13-29(20)35(31,32)18-11-7-16(8-12-18)23(24,25)26;3-2(4,5)1(6)7/h5-12,14,20H,2-4,13H2,1H3,(H,27,28,30);(H,6,7)/t20-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZLWVFADZYXLCP-VEIFNGETSA-N

> <PUBCHEM_EXACT_MASS>
639.09324678

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23F6N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
639.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
639.09324678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  27  8
17  32  8
18  23  6
2  27  8
2  33  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
32  33  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$