40182969
  -OEChem-05072404252D

 58 61  0     0  0  0  0  0  0999 V2000
    6.1808    2.6830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -5.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -5.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -3.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    5.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0468    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -3.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -4.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -5.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    6.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 51  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  2  0  0  0  0
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 12 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  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
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 18 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
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 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40182969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHwQQQAAADQjB2hQ8wZPIEAKoAjV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAhglADIyAcUgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-pyridylsulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-pyridinylsulfonyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-pyridin-3-ylsulfonyl-<I>N</I>-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-pyridin-3-ylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pyridin-3-ylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-pyridylsulfonyl)-N-[2-pyrrolidino-5-(trifluoromethyl)phenyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25F3N4O3S/c23-22(24,25)17-5-6-20(28-10-1-2-11-28)19(14-17)27-21(30)16-7-12-29(13-8-16)33(31,32)18-4-3-9-26-15-18/h3-6,9,14-16H,1-2,7-8,10-13H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FMNLLGOVOCLNJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
482.15994633

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25F3N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.15994633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  30  8
11  33  8
22  23  8
22  25  8
23  26  8
24  29  8
24  30  8
25  28  8
26  27  8
27  28  8
29  32  8
32  33  8

$$$$