53313381
  -OEChem-05062414532D

 55 56  0     1  0  0  0  0  0999 V2000
    8.1464    5.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   10.1060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   11.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    9.7400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   10.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   12.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6823    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   11.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    2.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    4.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    4.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    1.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    3.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   10.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 31  1  0  0  0  0
  6 55  1  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  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 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwIQCAAADQrBmDQyyIPAAgCIAiXSWACCAAAhBwAIiAEIdogIYDLBl5GUIAhglADIyAcYiMCOgAAAIAAAACAAAABAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chlorophenyl)-N-[2-(1-pyrrolidinyl)phenyl]butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chlorophenyl)-<I>N</I>-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chlorophenyl)-N-(2-pyrrolidinophenyl)butyramide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClN2O.C2HF3O2/c1-2-17(15-8-7-9-16(21)14-15)20(24)22-18-10-3-4-11-19(18)23-12-5-6-13-23;3-2(4,5)1(6)7/h3-4,7-11,14,17H,2,5-6,12-13H2,1H3,(H,22,24);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
CZNNMINHDDHXFP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
456.1427548

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClF3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC(=CC=C1)Cl)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC(=CC=C1)Cl)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.1427548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  15  8
14  16  8
15  19  8
16  21  8
17  20  3
19  23  8
21  23  8
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$