
 CHEMBL352051

 95101  0  0  0  0  0  0  0  0999 V2000
    5.2486    2.7331   -0.8974 C   0  0  0  0  0
    4.5668    1.5351   -0.3059 C   0  0  0  0  0
    3.2946    1.6646    0.2624 C   0  0  0  0  0
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    6.4237   -9.8786    3.3729 H   0  0  0  0  0
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    2.8776   -7.9136    2.5525 H   0  0  0  0  0
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    3.7334   -4.2423   -2.4595 H   0  0  0  0  0
    2.1041   -4.7092   -1.9625 H   0  0  0  0  0
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    3.2822   -5.5032    1.0956 H   0  0  0  0  0
    1.1815   -5.6575    0.0450 H   0  0  0  0  0
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    1.4138   -6.2142    2.4395 H   0  0  0  0  0
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    0.7855   -0.2626    1.5373 H   0  0  0  0  0
    0.6393    1.3216    0.7771 H   0  0  0  0  0
    1.3586    1.1794    2.4044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL352051

>  <PubChem CID>
44380514

>  <Formula>
C40H47N5O3

>  <Molecular Weight>
645.848000

>  <IUPAC Name>
6-[2-[[(2S)-2-[5-[1-(3-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]amino]ethyl]-1H-benzimidazole-2-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)C(C)CNCCC6=CC7=C(C=C6)N=C(N7)C(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC7=C(C=C6)N=C(N7)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C40H47N5O3/c1-23-16-24(2)18-28(17-23)36-35(25(3)21-41-15-14-26-8-12-33-34(19-26)44-37(43-33)38(46)47)31-20-29(9-13-32(31)42-36)40(4,5)39(48)45-22-27-6-10-30(45)11-7-27/h8-9,12-13,16-20,25,27,30,41-42H,6-7,10-11,14-15,21-22H2,1-5H3,(H,43,44)(H,46,47)/t25-,27?,30?/m1/s1

>  <InChI Key>
AQWCEAQPXIENDG-WUXOVTSDSA-N

