44416604
  -OEChem-04262414462D

 53 57  0     0  0  0  0  0  0999 V2000
    4.5981    2.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 33  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgIQAAAADAqBnyAx0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chlorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-benzamidophenyl)-3<I>H</I>-benzimidazol-5-yl]-2-chlorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-2-chlorobenzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H19ClN4O2/c28-22-9-5-4-8-21(22)27(34)30-20-14-15-23-24(16-20)32-25(31-23)17-10-12-19(13-11-17)29-26(33)18-6-2-1-3-7-18/h1-16H,(H,29,33)(H,30,34)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WXYBOTTVAAHCJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
466.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C27H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
11  17  8
12  13  8
13  15  8
14  15  8
16  19  8
17  20  8
18  19  8
18  20  8
22  25  8
22  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  32  8
28  33  8
29  31  8
30  31  8
32  34  8
33  34  8
4  10  8
4  8  8
5  10  8
5  9  8
8  12  8
8  9  8
9  14  8

$$$$