53313093
  -OEChem-04192423172D

 46 48  0     0  0  0  0  0  0999 V2000
    6.5987   10.0092    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7548    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.3776    6.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    2.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    4.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    3.7075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    3.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    4.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    3.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    7.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    7.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    7.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    8.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    9.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    5.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    5.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    5.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    4.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    4.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    7.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    6.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5661    1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    9.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    8.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  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 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53313093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAGAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHgBQAAABrAzBmAQxwINAAACoAqRSYACCAAClAgQJiAGIdOiIYDLAnbGUIQhogALIy7cYiICOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-benzyl-2-imino-benzimidazol-1-yl)-1-(4-bromophenyl)ethanone;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-bromophenyl)-2-[2-imino-3-(phenylmethyl)-1-benzimidazolyl]ethanone;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone;bromide

> <PUBCHEM_IUPAC_NAME>
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-azanylidene-3-(phenylmethyl)benzimidazol-1-yl]-1-(4-bromophenyl)ethanone;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-benzyl-2-imino-benzimidazol-1-yl)-1-(4-bromophenyl)ethanone;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18BrN3O.BrH/c23-18-12-10-17(11-13-18)21(27)15-26-20-9-5-4-8-19(20)25(22(26)24)14-16-6-2-1-3-7-16;/h1-13,24H,14-15H2;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NUUCTKYZEGKTHS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
499.97961

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18Br2N3O-

> <PUBCHEM_MOLECULAR_WEIGHT>
500.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)Br.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)Br.[Br-]

> <PUBCHEM_CACTVS_TPSA>
47.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.98166

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
14  18  8
14  19  8
16  17  8
18  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
4  7  8
4  9  8
5  8  8
5  9  8
7  12  8
7  8  8
8  13  8

$$$$