
 CHEMBL2304157

 93 99  0  0  0  0  0  0  0  0999 V2000
    2.8773    1.0859    1.1097 C   0  0  0  0  0
    3.6254   -0.2158    0.7420 C   0  0  0  0  0
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    6.9048   -1.3905   -2.8941 H   0  0  0  0  0
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    9.8652    0.2526   -4.4808 H   0  0  0  0  0
    8.7598   -3.0802   -3.1421 H   0  0  0  0  0
   10.0261   -3.2149   -1.9248 H   0  0  0  0  0
    7.8812   -2.5453   -0.8513 H   0  0  0  0  0
    9.9977   -1.7060    0.1183 H   0  0  0  0  0
    8.7139   -0.5218    0.3388 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 52  1  0  0  0
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  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2304157

>  <PubChem CID>
15673180

>  <Formula>
C36H43N9O5

>  <Molecular Weight>
681.798000

>  <IUPAC Name>
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2R)-2-[[4-oxo-4-(2H-tetrazol-5-ylamino)butanoyl]amino]-2-phenylethyl]amino]propan-2-yl]carbamate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)NC4=NNN=N4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)NC4=NNN=N4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C36H43N9O5/c1-36(18-26-19-37-28-10-6-5-9-27(26)28,41-35(49)50-32-24-14-21-13-22(16-24)17-25(32)15-21)33(48)38-20-29(23-7-3-2-4-8-23)39-30(46)11-12-31(47)40-34-42-44-45-43-34/h2-10,19,21-22,24-25,29,32,37H,11-18,20H2,1H3,(H,38,48)(H,39,46)(H,41,49)(H2,40,42,43,44,45,47)/t21?,22?,24?,25?,29-,32?,36+/m0/s1

>  <InChI Key>
DHCPCOHAOIIJNV-WHIQUKMESA-N

