44416625
  -OEChem-04242412292D

 56 60  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
   13.5920   -1.6830    0.0000 O   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
    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
    8.0622    0.5490    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
    8.0622   -0.4510    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   -0.8170    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
   12.5920    0.0490    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
   12.0920    0.9151    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
   14.0920   -0.8170    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
    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
   15.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.5490    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
    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
    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
    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   -1.3539    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
   12.4020   -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
    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
   15.2820    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5551   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7820   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289   -2.8590    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
    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
  1 31  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  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 37  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgIQAAAADAqBnyAz0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiICOiACAAAQRACAQAQAACCIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[6-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-2-methyl-benzamide

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

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

> <PUBCHEM_IUPAC_NAME>
N-[4-[6-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[6-[(2-chlorophenyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]-2-methyl-benzamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H21ClN4O2/c1-17-6-2-3-7-21(17)27(34)30-19-12-10-18(11-13-19)26-32-24-15-14-20(16-25(24)33-26)31-28(35)22-8-4-5-9-23(22)29/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
OQNXRKFQEIPFTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
480.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C28H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=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>
480.1353036

> <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  14  8
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
21  23  8
21  26  8
23  27  8
25  31  8
25  32  8
26  29  8
27  30  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8
4  8  8
4  9  8
5  10  8
5  9  8
8  10  8
8  12  8

$$$$