51044478
  -OEChem-04182408242D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0406   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5780   -1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51044478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAihnwIz0LbJlACoAydydASCgC2lEqQJmSEwdPiKaLLA3dGVJQholALYy7cYiACOAgCAAAQAACAEAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[2-(methoxymethyl)-3<I>H</I>-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrN3O2/c1-22-9-15-19-13-7-6-12(8-14(13)20-15)18-16(21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,18,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YZXZLWFHFWLXFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
359.02694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=NC2=C(N1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=NC2=C(N1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.02694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  11  8
11  13  8
12  13  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  7  8
4  9  8
5  8  8
5  9  8
7  10  8
7  8  8
8  12  8

$$$$