67686397
  -OEChem-04242419472D

 60 64  0     0  0  0  0  0  0999 V2000
    6.3301   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3241   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3241   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8241   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    0.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9067   -0.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164    0.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5141    0.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5141   -1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341    0.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341   -1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041   -2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1341   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1341   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 24  2  0  0  0  0
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 21 26  2  0  0  0  0
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 29 51  1  0  0  0  0
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 31 32  1  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
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 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67686397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQAAAADAiBnwQz0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLLA3dGUJQholALIyacYicCeSACAAAQAACCQAQAACAAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-(dimethylamino)-N-[2-[4-(phenylmethyl)phenyl]-3H-benzimidazol-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-benzylphenyl)-3<I>H</I>-benzimidazol-5-yl]-4-(dimethylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dimethylamino)-N-[2-[4-(phenylmethyl)phenyl]-3H-benzimidazol-5-yl]benzamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N4O/c1-33(2)25-15-12-23(13-16-25)29(34)30-24-14-17-26-27(19-24)32-28(31-26)22-10-8-21(9-11-22)18-20-6-4-3-5-7-20/h3-17,19H,18H2,1-2H3,(H,30,34)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
RZVBKIUSXHFHCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
446.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.21066147

> <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>
10  16  8
10  17  8
12  13  8
13  19  8
14  16  8
15  17  8
18  19  8
2  6  8
2  7  8
20  24  8
20  25  8
21  26  8
21  27  8
23  28  8
23  29  8
24  30  8
25  31  8
26  28  8
27  29  8
3  7  8
3  9  8
30  32  8
31  32  8
6  12  8
6  9  8
8  14  8
8  15  8
9  18  8

$$$$