51361203
  -OEChem-05072405082D

 36 38  0     1  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
    6.7619    1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9961    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
    4.6783   -0.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6020    0.0000 C   0  0  3  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
    6.7619   -0.2640    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
    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
    8.2619   -1.1300    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
    9.2619   -1.1300    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
    9.7619   -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
   10.7619   -1.9961    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
    6.8819    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.8746    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
    8.0719    0.2729    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
    7.3819    1.4680    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    0.2729    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
   11.0719    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
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  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 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQCAABrBzhnwYx0LbJkgCoAydydASCgC2lEqQJmaE4dPiKeLLA3ZGUIQholgLYy7cYiACOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-4-bromanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)16(22)18-9-14(21)15-19-12-3-1-2-4-13(12)20-15/h1-8,14,21H,9H2,(H,18,22)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JVHGWFMQJSOZSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
359.02694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.20

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

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

> <PUBCHEM_CACTVS_TPSA>
78

> <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>
1

> <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
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
7  2  3
20  22  8
21  22  8
4  10  8
4  8  8
5  11  8
5  8  8

$$$$