
 CHEMBL272742

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.8216    0.1464    0.0570 C   0  0  0  0  0
    2.2574    0.0947    0.0128 N   0  0  0  0  0
    3.0716    1.2245    0.0036 C   0  0  0  0  0
    2.7632    2.5685    0.0142 C   0  0  0  0  0
    3.8226    3.4807    0.0098 C   0  0  0  0  0
    5.1573    3.0362   -0.0029 C   0  0  0  0  0
    5.4609    1.6708   -0.0156 C   0  0  0  0  0
    4.4108    0.7761   -0.0156 C   0  0  0  0  0
    4.3823   -0.6228   -0.0324 N   0  0  0  0  0
    3.0517   -1.0482    0.0212 C   0  0  0  0  0
    2.6117   -2.2574    0.0752 N   0  0  0  0  0
    5.5762   -1.4376   -0.0011 C   0  0  0  0  0
    6.0004   -1.7346    1.4402 C   0  0  0  0  0
    7.2657   -2.5592    1.4838 C   0  0  0  0  0
    8.5197   -1.9327    1.4892 C   0  0  0  0  0
    9.6909   -2.6936    1.4971 C   0  0  0  0  0
    9.6107   -4.0841    1.4964 C   0  0  0  0  0
    8.3721   -4.7211    1.4888 C   0  0  0  0  0
    7.2015   -3.9602    1.4806 C   0  0  0  0  0
   11.1966   -5.1146    1.5048 Br  0  0  0  0  0
    0.3770   -0.8528    0.0206 H   0  0  0  0  0
    0.4287    0.7091   -0.7971 H   0  0  0  0  0
    0.4791    0.6288    0.9783 H   0  0  0  0  0
    1.7371    2.9160    0.0258 H   0  0  0  0  0
    3.6132    4.5481    0.0163 H   0  0  0  0  0
    5.9634    3.7670   -0.0049 H   0  0  0  0  0
    6.4930    1.3437   -0.0265 H   0  0  0  0  0
    3.3988   -2.9038    0.0660 H   0  0  0  0  0
    6.3928   -0.9516   -0.5497 H   0  0  0  0  0
    5.3966   -2.3778   -0.5377 H   0  0  0  0  0
    5.1994   -2.2632    1.9727 H   0  0  0  0  0
    6.1570   -0.8013    1.9961 H   0  0  0  0  0
    8.5943   -0.8472    1.4890 H   0  0  0  0  0
   10.6559   -2.1937    1.5034 H   0  0  0  0  0
    8.3070   -5.8058    1.4884 H   0  0  0  0  0
    6.2397   -4.4690    1.4744 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272742

>  <PubChem CID>
44454490

>  <Formula>
C16H16BrN3

>  <Molecular Weight>
330.229000

>  <IUPAC Name>
1-[2-(4-bromophenyl)ethyl]-3-methylbenzimidazol-2-imine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C2=CC=CC=C2N(C1=N)CCC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N(C1=N)CCC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C16H16BrN3/c1-19-14-4-2-3-5-15(14)20(16(19)18)11-10-12-6-8-13(17)9-7-12/h2-9,18H,10-11H2,1H3

>  <InChI Key>
BIOVKGNXRGRGDK-UHFFFAOYSA-N

