
 CHEMBL110063

 46 49  0  0  0  0  0  0  0  0999 V2000
   11.0075    2.4580   -7.1411 C   0  0  0  0  0
   10.7065    2.3290   -5.7534 O   0  0  0  0  0
   10.3219    1.0827   -5.3789 C   0  0  0  0  0
   10.2014    0.1144   -6.1117 O   0  0  0  0  0
   10.0596    1.0450   -3.9139 C   0  0  0  0  0
   10.4222    2.0994   -3.0725 C   0  0  0  0  0
   10.1959    2.0086   -1.6970 C   0  0  0  0  0
    9.5980    0.8785   -1.1248 C   0  0  0  0  0
    9.2331   -0.1726   -1.9826 C   0  0  0  0  0
    9.4613   -0.0935   -3.3630 C   0  0  0  0  0
    9.4345    0.7178    0.2658 N   0  0  0  0  0
    9.6148    1.6690    1.2128 C   0  0  0  0  0
    9.5480    2.9755    1.0805 N   0  0  0  0  0
    9.8583    3.5051    2.3003 C   0  0  0  0  0
    9.9738    4.8503    2.6761 C   0  0  0  0  0
   10.3474    5.1536    3.9888 C   0  0  0  0  0
   10.5878    4.1348    4.9130 C   0  0  0  0  0
   10.4718    2.7857    4.5541 C   0  0  0  0  0
   10.1064    2.5016    3.2309 C   0  0  0  0  0
    9.9517    1.3313    2.5124 N   0  0  0  0  0
   10.3884    0.0167    2.9660 C   0  0  0  0  0
    9.3060   -1.0359    2.9272 C   0  0  0  0  0
    8.1081   -0.8774    3.6399 C   0  0  0  0  0
    7.1333   -1.8790    3.6159 C   0  0  0  0  0
    7.3503   -3.0437    2.8842 C   0  0  0  0  0
    8.5361   -3.2188    2.1744 C   0  0  0  0  0
    9.5125   -2.2214    2.2006 C   0  0  0  0  0
    6.1526   -4.2778    2.8603 Cl  0  0  0  0  0
   11.2151    3.5136   -7.3426 H   0  0  0  0  0
   10.1567    2.1499   -7.7578 H   0  0  0  0  0
   11.8994    1.8758   -7.3883 H   0  0  0  0  0
   10.8983    2.9941   -3.4620 H   0  0  0  0  0
   10.5177    2.8408   -1.0769 H   0  0  0  0  0
    8.7746   -1.0738   -1.5839 H   0  0  0  0  0
    9.1775   -0.9269   -4.0026 H   0  0  0  0  0
    8.9604   -0.1408    0.5226 H   0  0  0  0  0
    9.7919    5.6334    1.9482 H   0  0  0  0  0
   10.4548    6.1945    4.2881 H   0  0  0  0  0
   10.8818    4.3950    5.9266 H   0  0  0  0  0
   10.6707    2.0052    5.2819 H   0  0  0  0  0
   10.7692    0.0946    3.9894 H   0  0  0  0  0
   11.2372   -0.2606    2.3292 H   0  0  0  0  0
    7.9235    0.0250    4.2215 H   0  0  0  0  0
    6.2098   -1.7456    4.1730 H   0  0  0  0  0
    8.7086   -4.1305    1.6073 H   0  0  0  0  0
   10.4381   -2.3789    1.6485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL110063

>  <PubChem CID>
44338308

>  <Formula>
C22H18ClN3O2

>  <Molecular Weight>
391.855000

>  <IUPAC Name>
methyl 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]benzoate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H18ClN3O2/c1-28-21(27)16-8-12-18(13-9-16)24-22-25-19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,24,25)

>  <InChI Key>
BIRXIMHINOMMAU-UHFFFAOYSA-N

