50898277
  -OEChem-04232413292D

 55 56  0     1  0  0  0  0  0999 V2000
    2.7072    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    7.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    6.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    7.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    7.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    9.4860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6823    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   11.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    6.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    8.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    8.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    6.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    6.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    7.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    8.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    9.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   10.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    9.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   10.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   11.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   10.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    8.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   12.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    9.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    1.1760    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 17  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 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  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  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 46  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>
50898277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQCAAADQjBmBQyyIPAAgCIAiXSWACCAAAhAgAIiAEIdIgIYDLAlZGUIAhglADIyAcYiMCOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZNDBLWURYCQZKZ-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=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.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  20  8
16  19  3
18  22  8
20  22  8
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$