44416626
  -OEChem-05052405082D

 53 57  0     0  0  0  0  0  0999 V2000
    4.5981    3.4151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -2.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920    0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    2.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    0.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   -3.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -3.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  1  0  0  0  0
 30 48  1  0  0  0  0
 31 34  2  0  0  0  0
 31 49  1  0  0  0  0
 32 35  1  0  0  0  0
 32 50  1  0  0  0  0
 33 35  2  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgIQAAAADAqBnyAx0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOAACAQAQBACAAAQCACAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[2-[3-[[(2-chlorophenyl)-oxomethyl]amino]phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3<I>H</I>-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[2-[3-[(2-chlorophenyl)carbonylamino]phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[2-[3-[(2-chlorobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H18Cl2N4O2/c28-21-10-3-1-8-19(21)26(34)30-17-7-5-6-16(14-17)25-32-23-13-12-18(15-24(23)33-25)31-27(35)20-9-2-4-11-22(20)29/h1-15H,(H,30,34)(H,31,35)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
SNNVALFLYQXYNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
500.0806812

> <PUBCHEM_MOLECULAR_FORMULA>
C27H18Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
501.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=C5Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=C5Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.0806812

> <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>
11  15  8
12  17  8
12  19  8
13  14  8
14  16  8
15  16  8
17  18  8
18  20  8
19  21  8
20  21  8
23  26  8
23  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  34  8
32  35  8
33  35  8
5  10  8
5  9  8
6  10  8
6  11  8
9  11  8
9  13  8

$$$$