
 CHEMBL2112331

 88 94  0  0  0  0  0  0  0  0999 V2000
    1.1490   -0.2770    0.3144 C   0  0  0  0  0
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    1.2157   -0.0670   -8.6658 H   0  0  0  0  0
   -0.5082   -0.3865   -8.5068 H   0  0  0  0  0
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    0.0706   -4.3408   -5.7156 H   0  0  0  0  0
    4.4469    0.1476   -0.4645 H   0  0  0  0  0
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    6.6841    2.1016    4.7932 H   0  0  0  0  0
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    4.5158    5.1451    4.2471 H   0  0  0  0  0
    3.5713    3.6593    2.4754 H   0  0  0  0  0
    4.8434    5.6716    1.7923 H   0  0  0  0  0
    5.0659    4.3772    0.6191 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112331

>  <PubChem CID>
71456207

>  <Formula>
C35H41N7O4S

>  <Molecular Weight>
655.818000

>  <IUPAC Name>
2-adamantyl N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2S)-2-phenyl-2-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]ethyl]amino]propan-2-yl]carbamate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CSC4=NNN=C4)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)CSC4=NNN=C4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C35H41N7O4S/c1-35(16-26-17-36-28-10-6-5-9-27(26)28,40-34(45)46-32-24-12-21-11-22(14-24)15-25(32)13-21)33(44)37-18-29(23-7-3-2-4-8-23)39-30(43)20-47-31-19-38-42-41-31/h2-10,17,19,21-22,24-25,29,32,36H,11-16,18,20H2,1H3,(H,37,44)(H,39,43)(H,40,45)(H,38,41,42)/t21?,22?,24?,25?,29-,32?,35+/m1/s1

>  <InChI Key>
CDBGTLWWKFGIKB-UKWUEPKQSA-N

