3256848
  -OEChem-05092411062D

 59 63  0     0  0  0  0  0  0999 V2000
    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
    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
    3.7320    1.0490    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    2.0490    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
    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
   15.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5490    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
    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
   15.0920   -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
    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
    5.4641    1.6690    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
   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
   15.2820    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0860    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
    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
   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
  1 21  2  0  0  0  0
  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 32  1  0  0  0  0
 27 47  1  0  0  0  0
 28 34  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 35  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3256848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQAAAADAiBnwAz0LbJkACoAydydACCgC2lEqAJmSEwdNiIaLLA3dGUJQholALIyacYiICOiACAAAQQACAQAQAACCAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[4-[6-[[(2-methylphenyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24N4O2/c1-18-7-3-5-9-23(18)28(34)30-21-13-11-20(12-14-21)27-32-25-16-15-22(17-26(25)33-27)31-29(35)24-10-6-4-8-19(24)2/h3-17H,1-2H3,(H,30,34)(H,31,35)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
LTJWMXXFNBTNPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
460.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.5

> <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=C5C

> <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=C5C

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.18992602

> <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  15  8
10  16  8
11  12  8
12  14  8
13  14  8
15  18  8
16  19  8
17  18  8
17  19  8
20  22  8
20  26  8
22  27  8
23  25  8
23  28  8
25  30  8
26  31  8
27  32  8
28  34  8
3  7  8
3  9  8
30  35  8
31  32  8
34  35  8
4  8  8
4  9  8
7  11  8
7  8  8
8  13  8

$$$$