
 CHEMBL176730

 66 70  0  0  0  0  0  0  0  0999 V2000
    4.3120   12.5032    6.6409 C   0  0  0  0  0
    4.5462   10.9915    6.8626 C   0  0  0  0  0
    5.9458   10.6146    6.3360 C   0  0  0  0  0
    4.5463   10.7614    8.3922 C   0  0  0  0  0
    3.4843   10.1690    6.1110 C   0  0  0  0  0
    2.7163    9.1729    6.7317 C   0  0  0  0  0
    1.7561    8.4435    6.0173 C   0  0  0  0  0
    1.5204    8.6906    4.6574 C   0  0  0  0  0
    2.2616    9.6887    4.0355 C   0  0  0  0  0
    3.2453   10.3965    4.7421 C   0  0  0  0  0
    0.4236    7.9222    3.9840 C   0  0  0  0  0
    0.3393    7.5124    2.7675 N   0  0  0  0  0
    1.2986    7.7154    1.6857 C   0  0  0  0  0
    1.2107    6.4797    0.7549 C   0  0  0  0  0
    2.1725    6.5113   -0.4040 C   0  0  0  0  0
    1.8885    6.9691   -1.6774 C   0  0  0  0  0
    3.0181    6.8658   -2.4397 N   0  0  0  0  0
    4.0424    6.3296   -1.6957 C   0  0  0  0  0
    5.3601    6.0345   -2.0622 C   0  0  0  0  0
    6.1895    5.4633   -1.0935 C   0  0  0  0  0
    5.7175    5.2039    0.1916 C   0  0  0  0  0
    4.3987    5.5142    0.5443 C   0  0  0  0  0
    3.5395    6.0861   -0.4157 C   0  0  0  0  0
    0.9400    8.9691    0.9185 C   0  0  0  0  0
   -0.2285    9.5710    0.8237 N   0  0  0  0  0
   -0.0254   10.6426   -0.0077 C   0  0  0  0  0
    1.2917   10.7294   -0.4277 C   0  0  0  0  0
    1.8834    9.6482    0.1843 N   0  0  0  0  0
    1.9804   11.6708   -1.3123 C   0  0  0  0  0
    1.2598   12.6598   -1.9969 C   0  0  0  0  0
    1.9033   13.5677   -2.8440 C   0  0  0  0  0
    3.2823   13.5005   -3.0191 C   0  0  0  0  0
    4.0161   12.5273   -2.3483 C   0  0  0  0  0
    3.3714   11.6197   -1.5012 C   0  0  0  0  0
   -0.6703    7.5914    4.7477 N   0  0  0  0  0
    3.3033   12.7961    6.9550 H   0  0  0  0  0
    4.4294   12.7947    5.5916 H   0  0  0  0  0
    5.0278   13.1033    7.2156 H   0  0  0  0  0
    6.0535   10.8295    5.2665 H   0  0  0  0  0
    6.1470    9.5457    6.4781 H   0  0  0  0  0
    6.7299   11.1733    6.8602 H   0  0  0  0  0
    5.2983   11.3884    8.8859 H   0  0  0  0  0
    3.5749   11.0091    8.8346 H   0  0  0  0  0
    4.7832    9.7221    8.6467 H   0  0  0  0  0
    2.8374    8.9382    7.7871 H   0  0  0  0  0
    1.1895    7.6765    6.5404 H   0  0  0  0  0
    2.0687    9.9739    3.0098 H   0  0  0  0  0
    3.8106   11.1507    4.2013 H   0  0  0  0  0
    2.3229    7.7845    2.0704 H   0  0  0  0  0
    0.1880    6.3771    0.3651 H   0  0  0  0  0
    1.3964    5.5711    1.3434 H   0  0  0  0  0
    0.9757    7.3749   -2.0949 H   0  0  0  0  0
    3.0912    7.1333   -3.4122 H   0  0  0  0  0
    5.7280    6.2276   -3.0652 H   0  0  0  0  0
    7.2158    5.2097   -1.3505 H   0  0  0  0  0
    6.3760    4.7490    0.9262 H   0  0  0  0  0
    4.0402    5.2984    1.5461 H   0  0  0  0  0
   -0.8488   11.2969   -0.2614 H   0  0  0  0  0
    2.8401    9.3461    0.0722 H   0  0  0  0  0
    0.1807   12.7401   -1.8851 H   0  0  0  0  0
    1.3246   14.3265   -3.3645 H   0  0  0  0  0
    3.7832   14.2065   -3.6759 H   0  0  0  0  0
    5.0942   12.4737   -2.4799 H   0  0  0  0  0
    3.9846   10.8823   -0.9932 H   0  0  0  0  0
   -0.9817    8.3306    5.3683 H   0  0  0  0  0
   -1.4230    7.2873    4.1355 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 11 35  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 53  1  0  0  0
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 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL176730

>  <PubChem CID>
44385757

>  <Formula>
C30H31N5

>  <Molecular Weight>
461.613000

>  <IUPAC Name>
4-tert-butyl-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=NC(CC2=CNC3=CC=CC=C32)C4=NC=C(N4)C5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=N[C@H](CC2=CNC3=CC=CC=C32)C4=NC=C(N4)C5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C30H31N5/c1-30(2,3)23-15-13-21(14-16-23)28(31)34-26(17-22-18-32-25-12-8-7-11-24(22)25)29-33-19-27(35-29)20-9-5-4-6-10-20/h4-16,18-19,26,32H,17H2,1-3H3,(H2,31,34)(H,33,35)/t26-/m1/s1

>  <InChI Key>
BKTYEOBBEGICIU-AREMUKBSSA-N

