60566153
  -OEChem-04262404372D

 49 52  0     0  0  0  0  0  0999 V2000
   11.2619    1.9010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    2.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    0.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60566153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAQAAAADQjBnwwz0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLLAnZGUIQholgLIyacciACOAAAAQAAAACAAAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluoro-phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[[4-(1H-benzimidazol-2-yl)-1-piperidinyl]-oxomethyl]-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[4-(1<I>H</I>-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl-4-fluoranyl-phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluoro-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21FN4O2/c1-13(27)23-15-6-7-17(22)16(12-15)21(28)26-10-8-14(9-11-26)20-24-18-4-2-3-5-19(18)25-20/h2-7,12,14H,8-11H2,1H3,(H,23,27)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ALQYJUWWSYFHQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
380.16485409

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16485409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
5  13  8
5  15  8
6  13  8
6  16  8

$$$$