
 CHEMBL492042

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.2204    1.9997    0.0401 C   0  0  0  0  0
   -0.5720    1.7473   -1.2641 C   0  0  0  0  0
    0.2094    0.8947   -2.1895 N   0  0  0  0  0
    0.7113   -0.3452   -1.5597 C   0  0  0  0  0
    1.4518   -0.0331   -0.2340 C   0  0  0  0  0
    0.6769    0.7773    0.7423 N   0  0  0  0  0
   -0.4211   -0.0102    1.3329 C   0  0  0  0  0
   -1.2235    0.6924    2.4474 C   0  0  0  0  0
   -0.4144    1.1033    3.6586 C   0  0  0  0  0
   -0.2695    2.4668    3.9724 C   0  0  0  0  0
    0.4722    2.7899    5.1130 C   0  0  0  0  0
    1.0643    1.8381    5.9389 C   0  0  0  0  0
    0.9128    0.4786    5.6144 C   0  0  0  0  0
    0.1718    0.1245    4.4780 C   0  0  0  0  0
    1.6868   -0.8703    6.6880 Br  0  0  0  0  0
    1.7234    2.4534    6.9840 N   0  0  0  0  0
    1.5467    3.7402    6.8011 C   0  0  0  0  0
    0.7997    3.9931    5.6867 N   0  0  0  0  0
   -0.3999    0.7905   -3.4584 C   0  0  0  0  0
   -1.1053   -0.3626   -3.8509 C   0  0  0  0  0
   -1.7532   -0.4439   -5.0893 C   0  0  0  0  0
   -1.7131    0.6272   -5.9734 C   0  0  0  0  0
   -1.0096    1.7768   -5.6260 C   0  0  0  0  0
   -0.3542    1.8570   -4.3899 C   0  0  0  0  0
    0.5574    3.3017   -4.0849 Cl  0  0  0  0  0
    1.1119    2.5927   -0.2056 H   0  0  0  0  0
   -0.3658    2.6375    0.7101 H   0  0  0  0  0
   -0.8000    2.7219   -1.7064 H   0  0  0  0  0
   -1.5323    1.2690   -1.0338 H   0  0  0  0  0
   -0.1095   -1.0386   -1.3446 H   0  0  0  0  0
    1.4103   -0.8486   -2.2392 H   0  0  0  0  0
    1.7772   -0.9706    0.2341 H   0  0  0  0  0
    2.3743    0.5145   -0.4685 H   0  0  0  0  0
    0.0046   -0.9287    1.7561 H   0  0  0  0  0
   -1.1339   -0.3339    0.5664 H   0  0  0  0  0
   -2.0116    0.0087    2.7923 H   0  0  0  0  0
   -1.7605    1.5573    2.0390 H   0  0  0  0  0
   -0.7118    3.2393    3.3530 H   0  0  0  0  0
    0.0516   -0.9282    4.2320 H   0  0  0  0  0
    1.9315    4.5294    7.4347 H   0  0  0  0  0
    0.5359    4.9052    5.3439 H   0  0  0  0  0
   -1.1885   -1.2192   -3.1905 H   0  0  0  0  0
   -2.2949   -1.3488   -5.3562 H   0  0  0  0  0
   -2.2206    0.5658   -6.9320 H   0  0  0  0  0
   -0.9647    2.6077   -6.3240 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 39  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492042

>  <PubChem CID>
25105247

>  <Formula>
C19H20BrClN4

>  <Molecular Weight>
419.751000

>  <IUPAC Name>
4-bromo-6-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1H-benzimidazole

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CCC2=CC3=C(C(=C2)Br)N=CN3)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1CN(CCN1CCC2=CC3=C(C(=C2)Br)N=CN3)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C19H20BrClN4/c20-15-11-14(12-17-19(15)23-13-22-17)5-6-24-7-9-25(10-8-24)18-4-2-1-3-16(18)21/h1-4,11-13H,5-10H2,(H,22,23)

>  <InChI Key>
AYZUYABVTNTHBQ-UHFFFAOYSA-N

