53313361
  -OEChem-04202400072D

 55 56  0     1  0  0  0  0  0999 V2000
    8.1464    9.4860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    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
    5.1038    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    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
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    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
    6.4144    9.4860    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
    7.2804    9.9860    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   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    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
    6.4144    8.8660    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   12.1060    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
    5.6407    1.1760    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
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  9 15  1  0  0  0  0
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  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 39  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 54  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53313361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQCAAADQjBmBwyyIPAAgCIAiXSWACCAAAhAgAIiAEIdIgIYDLAlZGUIAhglADIyAcYiMCOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23FN2O.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>
ORHQRAGARJNRDD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
440.17230528

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.4

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.17230528

> <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

$$$$