69741960
  -OEChem-05102418522D

 68 70  0     1  0  0  0  0  0999 V2000
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    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
    9.7619    2.1651    0.0000 N   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
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    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
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   11.7988    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
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  4 13  1  0  0  0  0
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  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 13 20  1  0  0  0  0
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 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
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 20 27  1  0  0  0  0
 21 49  1  0  0  0  0
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 23 29  1  0  0  0  0
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 29 60  1  0  0  0  0
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 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
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 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69741960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQAAAADCjBnwwz0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLLAnZGUIQholgLIyacYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34F2N4O/c1-4-7-19-33(27(34)20-13-12-14-21(28)25(20)29)24(17-10-11-18-32(5-2)6-3)26-30-22-15-8-9-16-23(22)31-26/h8-16,24H,4-7,17-19H2,1-3H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CRHSLTMSMRTRFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
468.27006804

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
468.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C(CC=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C(CC=CCN(CC)CC)C1=NC2=CC=CC=C2N1)C(=O)C3=C(C(=CC=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.27006804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
14  18  1
16  17  8
16  22  8
17  23  8
20  26  8
20  27  8
22  28  8
23  29  8
26  32  8
27  33  8
28  29  8
32  34  8
33  34  8
5  11  8
5  16  8
6  11  8
6  17  8
8  9  3

$$$$