2313552
  -OEChem-04192405342D

 50 52  0     1  0  0  0  0  0999 V2000
    8.9282    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2313552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2BQywYLAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLAkbGUIAhglADIyAcYiAAOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-(p-tolylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-(4-methylphenyl)sulfonyl-<I>N</I>-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-tosyl-N-[3-(trifluoromethyl)phenyl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21F3N2O3S/c1-14-8-10-17(11-9-14)29(27,28)25-12-3-2-7-18(25)19(26)24-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,24,26)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGZFHPSPVVPHKF-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
426.12249820

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21F3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.12249820

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  15  5
16  17  8
16  18  8
17  20  8
18  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  27  8
25  28  8
27  28  8

$$$$