66839990
  -OEChem-05142412222D

 62 67  0     0  0  0  0  0  0999 V2000
   14.8168   -3.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869   -0.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -0.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331   -2.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331   -4.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869   -3.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -3.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8168   -3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168   -4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168   -4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168   -3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    0.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    0.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -1.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   -1.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -2.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -4.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -5.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258   -4.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068   -2.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068   -4.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268   -2.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268   -4.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 36  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66839990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwAQAAAADCjBnwwx0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLrA3ZGUIYholgLIyecciACOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[1-[[2-(4-fluorophenyl)-1H-benzimidazol-4-yl]-oxomethyl]-3-azetidinyl]-1-piperazinyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[1-[2-(4-fluorophenyl)-1<I>H</I>-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[1-[[2-(4-fluorophenyl)-1H-benzimidazol-4-yl]carbonyl]azetidin-3-yl]piperazin-1-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[1-[2-(4-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazino]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H26FN5O2/c29-21-11-9-19(10-12-21)26-30-24-8-4-7-23(25(24)31-26)28(36)34-17-22(18-34)32-13-15-33(16-14-32)27(35)20-5-2-1-3-6-20/h1-12,22H,13-18H2,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BZTYOGAPUVGYGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
483.20705325

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC=C(C=C5)F)C(=O)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC=C(C=C5)F)C(=O)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.20705325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
17  19  8
17  21  8
19  22  8
20  26  8
20  27  8
21  23  8
22  24  8
23  24  8
26  29  8
27  30  8
28  32  8
28  33  8
29  31  8
30  31  8
32  34  8
33  35  8
34  36  8
35  36  8
7  19  8
7  25  8
8  22  8
8  25  8

$$$$