
 CHEMBL3793845

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.8278    6.1143    4.5096 C   0  0  0  0  0
    9.6836    5.3961    3.4814 C   0  0  0  0  0
    9.5749    3.8748    3.5389 C   0  0  0  0  0
    8.3335    3.3025    2.9909 N   0  0  0  0  0
    7.2628    3.0100    3.9666 C   0  0  0  0  0
    6.2522    1.9590    3.4889 C   0  0  0  0  0
    5.2194    1.6542    4.5688 C   0  0  0  0  0
    8.0574    3.4753    1.6342 C   0  0  0  0  0
    6.8989    4.1525    1.1084 C   0  0  0  0  0
    6.5508    4.1516   -0.2476 C   0  0  0  0  0
    7.3833    3.5764   -1.1924 C   0  0  0  0  0
    8.5977    3.0562   -0.7531 C   0  0  0  0  0
    8.9076    2.9720    0.6067 C   0  0  0  0  0
   10.1062    2.2663    0.5580 N   0  0  0  0  0
   10.6144    2.3589   -0.7264 C   0  0  0  0  0
    9.6156    2.6074   -1.5347 N   0  0  0  0  0
   11.9259    2.1813   -0.9902 N   0  0  0  0  0
   12.6911    2.2654   -2.1955 C   0  0  0  0  0
   14.0728    1.9085   -2.0541 C   0  0  0  0  0
   14.9257    1.8187   -3.1599 C   0  0  0  0  0
   14.4274    2.0735   -4.4273 C   0  0  0  0  0
   13.1065    2.4642   -4.5934 C   0  0  0  0  0
   12.2322    2.5979   -3.4930 C   0  0  0  0  0
   10.8675    3.1235   -3.8343 C   0  0  0  0  0
   15.4548    1.9257   -5.8013 Cl  0  0  0  0  0
   14.4826    1.6868   -0.7504 O   0  0  0  0  0
   15.8055    1.1942   -0.5657 C   0  0  0  0  0
   10.6462    1.3945    1.5755 C   0  0  0  0  0
    5.8541    5.1284    2.1012 Cl  0  0  0  0  0
    9.0772    7.1806    4.5221 H   0  0  0  0  0
    9.0021    5.7183    5.5161 H   0  0  0  0  0
    7.7637    6.0258    4.2821 H   0  0  0  0  0
   10.7302    5.6575    3.6877 H   0  0  0  0  0
    9.4615    5.7746    2.4785 H   0  0  0  0  0
    9.7138    3.5365    4.5735 H   0  0  0  0  0
   10.4383    3.4770    3.0042 H   0  0  0  0  0
    6.7582    3.9268    4.2848 H   0  0  0  0  0
    7.7303    2.6113    4.8753 H   0  0  0  0  0
    6.7738    1.0351    3.2068 H   0  0  0  0  0
    5.7095    2.2903    2.5998 H   0  0  0  0  0
    5.6855    1.1660    5.4267 H   0  0  0  0  0
    4.4493    0.9822    4.1701 H   0  0  0  0  0
    4.7251    2.5677    4.9087 H   0  0  0  0  0
    5.6354    4.6378   -0.5802 H   0  0  0  0  0
    7.1443    3.5934   -2.2478 H   0  0  0  0  0
   12.5706    2.0577   -0.2126 H   0  0  0  0  0
   15.9707    1.5478   -3.0640 H   0  0  0  0  0
   12.7461    2.6789   -5.5976 H   0  0  0  0  0
   10.6004    3.9595   -3.1817 H   0  0  0  0  0
   10.1292    2.3180   -3.8146 H   0  0  0  0  0
   10.8400    3.5423   -4.8474 H   0  0  0  0  0
   15.9126    0.2010   -1.0146 H   0  0  0  0  0
   15.9799    1.0980    0.5100 H   0  0  0  0  0
   16.5570    1.8897   -0.9553 H   0  0  0  0  0
   10.9075    0.4404    1.1075 H   0  0  0  0  0
    9.8984    1.2011    2.3465 H   0  0  0  0  0
   11.5418    1.8542    1.9999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 26 27  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3793845

>  <PubChem CID>
70909665

>  <Formula>
C22H28Cl2N4O

>  <Molecular Weight>
435.393000

>  <IUPAC Name>
5-chloro-2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1=C(C=CC2=C1N(C(=N2)NC3=C(C=C(C=C3C)Cl)OC)C)Cl

>  <Isomeric SMILES>
CCCN(CCC)C1=C(C=CC2=C1N(C(=N2)NC3=C(C=C(C=C3C)Cl)OC)C)Cl

>  <InChI Std. ID>
InChI=1S/C22H28Cl2N4O/c1-6-10-28(11-7-2)20-16(24)8-9-17-21(20)27(4)22(25-17)26-19-14(3)12-15(23)13-18(19)29-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,25,26)

>  <InChI Key>
APZMSVITKSNBPC-UHFFFAOYSA-N

