56947234
  -OEChem-04262416432D

 54 57  0     1  0  0  0  0  0999 V2000
   10.1628   -3.0222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    0.9778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    2.3846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -3.9778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -1.9888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1628    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    1.9778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5647    2.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    0.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967    2.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2967    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967    1.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    4.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    3.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7642    4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2408    1.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    3.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2408    4.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    3.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    1.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -1.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  9 19  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 45  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56947234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBkAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwYQQAAADC7F3jSxl5LIFAqsAyVydHDC+LlhLzkJiD2+LpiMZrKluzuUMChs0ROIqCeY2IMOIAIAAAAAAABABAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-2-thiazolyl]-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-(4-chlorophenyl)sulfonyl-<I>N</I>-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-(4-chlorophenyl)sulfonyl-N-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClF3N3O4S2/c23-15-6-10-17(11-7-15)35(31,32)29-12-2-1-3-19(29)20(30)28-21-27-18(13-34-21)14-4-8-16(9-5-14)33-22(24,25)26/h4-11,13,19H,1-3,12H2,(H,27,28,30)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEUWICHUXQTSIG-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
545.0457606

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClF3N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
546.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN([C@H](C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.0457606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  23  8
13  27  8
14  19  5
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8
27  28  8
29  30  8
29  31  8
3  23  8
3  28  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$