52240695
  -OEChem-05092404392D

 38 40  0     0  0  0  0  0  0999 V2000
   12.2619   -1.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0350    0.0000 O   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
    8.2619    0.1690    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    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
    7.7619    1.0350    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
    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
    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
   10.7619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5630    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
   10.7619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.5116    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    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.6456    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
    7.9519   -0.3679    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
    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
   11.0719   -0.1601    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
   11.0719   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52240695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwBQAAABrAjBnwwx0LbJkACoAydydACCgC2lEqQJmaE4dPiIaLLAnZGUIQholgLIy7cYiACOAAAAEAAAACAAAAAgAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1H-benzimidazol-2-yl)propyl]-3-bromo-5-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1H-benzimidazol-2-yl)propyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1<I>H</I>-benzimidazol-2-yl)propyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1H-benzimidazol-2-yl)propyl]-3-bromo-5-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1H-benzimidazol-2-yl)propyl]-3-bromanyl-5-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1H-benzimidazol-2-yl)propyl]-3-bromo-5-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrFN3O/c18-12-8-11(9-13(19)10-12)17(23)20-7-3-6-16-21-14-4-1-2-5-15(14)22-16/h1-2,4-5,8-10H,3,6-7H2,(H,20,23)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VXAACHGBCQCHKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
375.03825

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrFN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
376.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCCNC(=O)C3=CC(=CC(=C3)Br)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CCCNC(=O)C3=CC(=CC(=C3)Br)F

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.03825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  11  8
4  9  8
5  12  8
5  9  8

$$$$