52914884
  -OEChem-05092408252D

 55 56  0     1  0  0  0  0  0999 V2000
    7.7700    5.6868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.3207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    3.9547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    8.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    7.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    9.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    9.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 30  1  0  0  0  0
  5 55  1  0  0  0  0
  6 30  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQCAAADQjBmBQyyIPAAgCIAiXSWACCAAAhAgAIiAEIZIgIIDLAlZGEIAhglADIyAcYiMCOgACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-N-(4-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N-[4-(1-pyrrolidinyl)phenyl]butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>-(4-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N-(4-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N-(4-pyrrolidin-1-ylphenyl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-N-(4-pyrrolidinophenyl)butyramide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O.C2HF3O2/c1-2-19(16-8-4-3-5-9-16)20(23)21-17-10-12-18(13-11-17)22-14-6-7-15-22;3-2(4,5)1(6)7/h3-5,8-13,19H,2,6-7,14-15H2,1H3,(H,21,23);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
VLOMLBUMWMULAA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
422.18172715

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.18172715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  18  8
15  19  8
16  20  3
17  18  8
17  19  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$