68661238
  -OEChem-04192403332D

 64 66  0     1  0  0  0  0  0999 V2000
    4.5981   -1.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.3030    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 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68661238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2BQywYPAAAKIAiVSUHDCABAhAgAIiBiIZIgIYCLA0bGUIAhglADIyAcQgAAOAAAAgAACAAAAAAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[isopropyl-[3-(trifluoromethyl)phenyl]sulfonyl-amino]-1-piperidyl]-N-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methylphenyl)-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-1-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methylphenyl)-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methylphenyl)-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylphenyl)-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonyl-amino]piperidin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[isopropyl-[3-(trifluoromethyl)phenyl]sulfonyl-amino]piperidino]-N-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30F3N3O3S/c1-17(2)30(34(32,33)21-9-6-8-19(15-21)24(25,26)27)20-11-13-29(14-12-20)16-23(31)28-22-10-5-4-7-18(22)3/h4-10,15,17,20H,11-14,16H2,1-3H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
FKXSKZCGOWFNAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
497.19599749

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
497.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)CN2CCC(CC2)N(C(C)C)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)CN2CCC(CC2)N(C(C)C)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.19599749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
27  29  8
27  30  8
29  31  8
30  33  8
31  34  8
33  34  8

$$$$