55470234
  -OEChem-04192406402D

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    8.9282   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  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
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
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 19 22  2  0  0  0  0
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 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55470234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADCjBngw8wJPIEACoAzV3VACCgCAxAiAI2CG4ZJgIYPLAlbGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorophenyl)-2-phenyl-2-[4-(2-pyridylmethyl)piperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN4O/c25-20-9-11-21(12-10-20)27-24(30)23(19-6-2-1-3-7-19)29-16-14-28(15-17-29)18-22-8-4-5-13-26-22/h1-13,23H,14-18H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
PJZZIDGRICWBPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
404.20123960

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=N2)C(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
48.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.20123960

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
13  16  8
13  17  8
15  18  8
16  19  8
17  20  8
18  23  8
19  22  8
20  22  8
21  26  8
21  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
6  15  8
6  24  8

$$$$