44416476
  -OEChem-05082406442D

 52 56  0     0  0  0  0  0  0999 V2000
    4.5981    2.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 33  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 45  1  0  0  0  0
  9 33  1  0  0  0  0
  9 35  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  2  0  0  0  0
 32 50  1  0  0  0  0
 34 35  1  0  0  0  0
 34 51  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHgIQAAAADArBnyQ90LbJkACoAzd3dACCgC21F6AJ2SE4dtiIaPrB39GUJYholALIzecYiQCOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-[6-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-[6-[[(2-chlorophenyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[4-[6-[(2-chlorobenzoyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[4-[6-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[4-[6-[(2-chlorophenyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-[6-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H17Cl2N5O2/c27-20-6-2-1-4-18(20)25(34)31-17-11-12-21-22(14-17)33-24(32-21)15-7-9-16(10-8-15)30-26(35)19-5-3-13-29-23(19)28/h1-14H,(H,30,35)(H,31,34)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
YWJAPPQRDYDOGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
501.0759302

> <PUBCHEM_MOLECULAR_FORMULA>
C26H17Cl2N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
502.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=C(N=CC=C5)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=C(N=CC=C5)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.0759302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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
10  14  8
11  16  8
13  18  8
13  19  8
14  15  8
15  17  8
16  17  8
18  21  8
19  22  8
20  21  8
20  22  8
24  26  8
24  27  8
26  29  8
27  30  8
28  32  8
28  33  8
29  31  8
30  31  8
32  34  8
34  35  8
5  10  8
5  12  8
6  11  8
6  12  8
9  33  8
9  35  8

$$$$