47004508
  -OEChem-05062417382D

 35 37  0     0  0  0  0  0  0999 V2000
   12.2619   -1.1300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47004508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAjBnwQx0LbJkACoAydydACCgC2hEqQJmaE4dLiIaLLAnZGUIAholgLIyjcYiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrN3O/c17-12-7-5-11(6-8-12)9-16(21)18-10-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRHVKKXVOFSWTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
343.03202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)CNC(=O)CC3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)CNC(=O)CC3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.03202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
11  18  8
13  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
3  6  8
3  8  8
5  6  8
5  9  8
8  13  8
8  9  8
9  14  8

$$$$