56395343
  -OEChem-05042413552D

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    2.0000   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8501    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4516   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 24  2  0  0  0  0
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  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56395343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADAjBmgw8wJPIEACoAjV3VACCgCAxAiAI2CE4dJgIYHLAlZGUIAhglADIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-fluorophenyl)-N-[2-[4-[2-(4-pyridyl)ethyl]piperazin-1-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluorophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)-1-piperazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-fluorophenyl)-<I>N</I>-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3-fluorophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-fluorophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-fluorophenyl)-N-[2-[4-[2-(4-pyridyl)ethyl]piperazino]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27FN4O/c26-22-5-3-4-21(18-22)19-25(31)28-23-6-1-2-7-24(23)30-16-14-29(15-17-30)13-10-20-8-11-27-12-9-20/h1-9,11-12,18H,10,13-17,19H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SHLBZXWPYSYZLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
418.21688966

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CC4=CC(=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CC4=CC(=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
48.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.21688966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  24  8
21  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  24  8
6  25  8

$$$$