69741002
  -OEChem-04262411092D

 69 72  0     1  0  0  0  0  0999 V2000
    9.7619   -1.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368    2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    4.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    4.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -4.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9519   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
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 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 20  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  2  3  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
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 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  1  0  0  0  0
 27 63  1  0  0  0  0
 28 32  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  2  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69741002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAQAAAADCjBnwwz0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLLAnZGUIQholgLIyacYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)-5-(1-piperidyl)pent-3-enyl]-N-butyl-2,3-difluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)-5-(1-piperidinyl)pent-3-enyl]-N-butyl-2,3-difluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-5-piperidin-1-ylpent-3-enyl]-<I>N</I>-butyl-2,3-difluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)-5-piperidin-1-ylpent-3-enyl]-N-butyl-2,3-difluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)-5-piperidin-1-yl-pent-3-enyl]-N-butyl-2,3-bis(fluoranyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-benzimidazol-2-yl)-5-piperidino-pent-3-enyl]-N-butyl-2,3-difluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34F2N4O/c1-2-3-20-34(28(35)21-12-11-13-22(29)26(21)30)25(16-7-10-19-33-17-8-4-9-18-33)27-31-23-14-5-6-15-24(23)32-27/h5-7,10-15,25H,2-4,8-9,16-20H2,1H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XEQDKXVMDZQTKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
480.27006804

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
480.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C(CC=CCN1CCCCC1)C2=NC3=CC=CC=C3N2)C(=O)C4=C(C(=CC=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C(CC=CCN1CCCCC1)C2=NC3=CC=CC=C3N2)C(=O)C4=C(C(=CC=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.27006804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
17  19  1
23  24  8
23  27  8
24  28  8
25  29  8
25  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  32  8
33  35  8
34  35  8
6  18  8
6  23  8
7  18  8
7  24  8

$$$$