24979324
  -OEChem-04262412502D

 63 66  0     1  0  0  0  0  0999 V2000
    4.5981   -2.3364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    5.2514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.4704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    5.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    6.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    6.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    5.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    6.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
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 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
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 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 29 59  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBgAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAAABwAAAHwQQQAAADSjl2BawAYPABAqMAiFSEHDDAJAgCBBIiJkIBIgKYDKgkRGXIAhglgC4iAcUgAAOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-morpholino-2-(2-thienyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-morpholino-2-(2-thienyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28F3N3O4S2/c24-23(25,26)18-3-1-4-19(15-18)35(31,32)29-8-6-17(7-9-29)22(30)27-16-20(21-5-2-14-34-21)28-10-12-33-13-11-28/h1-5,14-15,17,20H,6-13,16H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XDVOTIHQLQQIPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
531.14733322

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28F3N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
531.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NCC(C2=CC=CS2)N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NCC(C2=CC=CS2)N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.14733322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
19  20  3
2  23  8
2  32  8
23  27  8
24  28  8
24  29  8
27  31  8
28  30  8
29  33  8
30  34  8
31  32  8
33  34  8

$$$$