16582831
  -OEChem-05112418492D

 43 46  0     0  0  0  0  0  0999 V2000
   13.2619   -0.1970    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.1970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  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 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16582831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHARQQAABrQjBVwQx0bbJkAKgASZiZHDCgD2hEqQJmTg4dLiIaKLAmZGUIAhokALIyjcQAAAKAAEAAAAAACAAAgAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(4-bromophenyl)sulfonyl-4-piperidyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(4-bromophenyl)sulfonyl-4-piperidinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1<I>H</I>-benzimidazole

> <PUBCHEM_IUPAC_NAME>
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-brosyl-4-piperidyl)-1H-benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18BrN3O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
JGGCNSHLRQFVJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
419.03031

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18BrN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3N2)S(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3N2)S(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
74.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.03031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  17  8
14  18  8
15  16  8
15  19  8
16  20  8
17  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  25  8
6  13  8
6  15  8
7  13  8
7  16  8

$$$$