51478162
  -OEChem-04242420482D

 50 53  0     1  0  0  0  0  0999 V2000
   12.7619    3.5311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -3.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  1  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51478162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgBQAAABrQzBnwQx0LfJkACoA6dydACCgC2lEqQJmSE4dPiIaLLA3ZGUIQholgLIy7cdiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S)-3-(1H-benzimidazol-2-yl)-1-piperidyl]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S)-3-(1H-benzimidazol-2-yl)-1-piperidinyl]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>S</I>)-3-(1<I>H</I>-benzimidazol-2-yl)piperidin-1-yl]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidino]-4-(4-bromophenyl)butane-1,4-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22BrN3O2/c23-17-9-7-15(8-10-17)20(27)11-12-21(28)26-13-3-4-16(14-26)22-24-18-5-1-2-6-19(18)25-22/h1-2,5-10,16H,3-4,11-14H2,(H,24,25)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZBIOQQWUCWMNEN-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
439.08954

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)CCC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](CN(C1)C(=O)CCC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.08954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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
18  21  8
19  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  12  8
5  15  8
6  12  8
6  16  8
7  29  5

$$$$