46891217
  -OEChem-05092417242D

 44 46  0     1  0  0  0  0  0999 V2000
   12.6284    1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624    2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2624    0.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4836   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    0.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265   -2.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46891217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwAQAAAADQTBmhQ9hpPIFACoAjBnVACCiCAxIiAI2KA+bJiMJmLEsZuEMChuxhPI6AeQwCAOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-pyridyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-pyridin-4-yl-<I>N</I>-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyridin-4-yl-N-[[2-(trifluoromethyloxy)phenyl]methyl]pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-pyridyl)-N-[2-(trifluoromethoxy)benzyl]pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QCMYNIHAZUWGBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
365.13511131

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.13511131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  18  8
8  19  8
9  13  3

$$$$