53313367
  -OEChem-04182420062D

 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
    8.1464    7.1200    0.0000 Cl  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
    2.5057   10.1060    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
    5.5484    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
    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
    4.6823    5.7400    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
    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
    5.6407   10.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53313367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwIQCAAADQrBmDQyyIPAAgCIAiXSWACCAAAhBwAIikEIdogIYDLBl5GUIAhglADIyAcYiMCOhAAAIAAAACQIAABAAAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dichlorophenyl)-N-[2-(1-pyrrolidinyl)phenyl]butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dichlorophenyl)-<I>N</I>-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dichlorophenyl)-N-(2-pyrrolidinophenyl)butyramide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22Cl2N2O.C2HF3O2/c1-2-15(14-9-10-16(21)17(22)13-14)20(25)23-18-7-3-4-8-19(18)24-11-5-6-12-24;3-2(4,5)1(6)7/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,23,25);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
KIYYFQURRWNGCT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
490.1037825

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23Cl2F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
491.3

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.1037825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  16  8
15  17  8
16  20  8
17  23  8
18  21  3
20  24  8
22  26  8
22  27  8
23  24  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$