
 CHEMBL141319

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.3800    2.4500   -1.1023 C   0  0  0  0  0
    2.0455    2.8732   -2.4384 C   0  0  0  0  0
    2.7613    4.1661   -2.3146 N   0  0  0  0  0
    3.6461    4.2120   -1.1198 C   0  0  0  0  0
    2.9086    3.7740    0.1600 C   0  0  0  0  0
    2.2743    2.4411    0.0825 N   0  0  0  0  0
    3.2318    1.3236    0.0017 C   0  0  0  0  0
    4.1950    1.2178    1.1957 C   0  0  0  0  0
    4.9488   -0.1187    1.1580 C   0  0  0  0  0
    5.9508   -0.2808    2.2978 C   0  0  0  0  0
    7.1375    0.5235    2.1123 N   0  0  0  0  0
    8.3211    0.2293    2.7557 C   0  0  0  0  0
    8.4885   -0.7851    3.4261 O   0  0  0  0  0
    9.4259    1.2102    2.6083 C   0  0  0  0  0
    9.2581    2.4374    1.9376 C   0  0  0  0  0
   10.3415    3.3092    1.8379 C   0  0  0  0  0
   11.6027    3.0356    2.3733 C   0  0  0  0  0
   11.7549    1.8154    3.0388 C   0  0  0  0  0
   10.6903    0.9178    3.1566 C   0  0  0  0  0
    9.8544    4.3855    1.1397 N   0  0  0  0  0
    8.5415    4.1450    0.8495 C   0  0  0  0  0
    8.1457    2.9841    1.3181 N   0  0  0  0  0
    3.3343    4.6562   -3.4724 C   0  0  0  0  0
    4.6550    4.7706   -3.6239 N   0  0  0  0  0
    5.0051    5.3959   -5.1006 S   0  0  0  0  0
    3.3856    5.6012   -5.6151 C   0  0  0  0  0
    2.9061    6.1405   -6.8214 C   0  0  0  0  0
    1.5264    6.2192   -7.0113 C   0  0  0  0  0
    0.6527    5.7770   -6.0263 C   0  0  0  0  0
    1.1436    5.2469   -4.8256 C   0  0  0  0  0
    2.5412    5.1385   -4.6003 C   0  0  0  0  0
    0.5537    3.1426   -0.8916 H   0  0  0  0  0
    0.9107    1.4655   -1.2227 H   0  0  0  0  0
    1.2559    2.9369   -3.1945 H   0  0  0  0  0
    2.7431    2.0945   -2.7709 H   0  0  0  0  0
    4.5266    3.5745   -1.2697 H   0  0  0  0  0
    3.9988    5.2404   -0.9689 H   0  0  0  0  0
    3.5867    3.8336    1.0180 H   0  0  0  0  0
    2.1193    4.5078    0.3747 H   0  0  0  0  0
    3.8252    1.3616   -0.9191 H   0  0  0  0  0
    2.6502    0.3935   -0.0404 H   0  0  0  0  0
    3.6376    1.2943    2.1370 H   0  0  0  0  0
    4.9143    2.0435    1.1693 H   0  0  0  0  0
    5.4609   -0.2307    0.1943 H   0  0  0  0  0
    4.2155   -0.9316    1.2295 H   0  0  0  0  0
    6.2552   -1.3317    2.3636 H   0  0  0  0  0
    5.5061   -0.0067    3.2605 H   0  0  0  0  0
    7.0573    1.4499    1.6919 H   0  0  0  0  0
   12.4303    3.7322    2.2823 H   0  0  0  0  0
   12.7201    1.5581    3.4728 H   0  0  0  0  0
   10.8436   -0.0246    3.6802 H   0  0  0  0  0
   10.3760    5.2114    0.8830 H   0  0  0  0  0
    7.9323    4.8492    0.2976 H   0  0  0  0  0
    3.5924    6.4972   -7.5838 H   0  0  0  0  0
    1.1352    6.6395   -7.9354 H   0  0  0  0  0
   -0.4210    5.8518   -6.1832 H   0  0  0  0  0
    0.4447    4.9305   -4.0563 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL141319

>  <PubChem CID>
10646494

>  <Formula>
C23H26N6OS

>  <Molecular Weight>
434.562000

>  <IUPAC Name>
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-benzimidazole-4-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=C3C(=CC=C2)NC=N3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=C3C(=CC=C2)NC=N3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H26N6OS/c30-23(18-7-5-8-19-21(18)26-16-25-19)24-10-3-4-11-28-12-14-29(15-13-28)22-17-6-1-2-9-20(17)31-27-22/h1-2,5-9,16H,3-4,10-15H2,(H,24,30)(H,25,26)

>  <InChI Key>
VFYDENPYYCCZII-UHFFFAOYSA-N

