
 CHEMBL86879

 93 99  0  0  0  0  0  0  0  0999 V2000
    1.3340    0.2968   -0.5099 C   0  0  0  0  0
    2.5264   -0.4621    0.1096 C   0  0  0  0  0
    2.0408   -1.4331    1.2289 C   0  0  0  0  0
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    6.8169    2.1953   -6.5603 H   0  0  0  0  0
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    4.0125    3.6166   -3.6421 H   0  0  0  0  0
    3.2253    1.3188   -3.2639 H   0  0  0  0  0
    5.5127   -2.0547   -5.5994 H   0  0  0  0  0
    1.8826   -2.1633   -5.9125 H   0  0  0  0  0
    2.1917   -3.2351   -4.5099 H   0  0  0  0  0
   -0.2432   -2.1259   -6.6327 H   0  0  0  0  0
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   -2.9113   -5.9166   -4.8594 H   0  0  0  0  0
    0.4588   -6.4824   -5.6971 H   0  0  0  0  0
    3.1735    1.5125    0.6679 H   0  0  0  0  0
    6.3302    0.3652    3.0663 H   0  0  0  0  0
    7.7267    2.2067    2.0907 H   0  0  0  0  0
    6.0492    4.0440    2.0582 H   0  0  0  0  0
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    5.3812    5.1367    4.1995 H   0  0  0  0  0
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    5.9194    4.0274    6.3732 H   0  0  0  0  0
    7.6395    2.2109    6.4188 H   0  0  0  0  0
    8.3174    1.1165    4.2799 H   0  0  0  0  0
    8.7953    2.8120    4.2813 H   0  0  0  0  0
    6.1786    0.3974    5.5248 H   0  0  0  0  0
    5.2128    1.6059    6.3671 H   0  0  0  0  0
    4.1555    1.0362    4.2052 H   0  0  0  0  0
    3.8754    3.3313    5.0288 H   0  0  0  0  0
    3.9364    3.3216    3.2709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
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  2 36  1  0  0  0
  2 13  1  0  0  0
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  3  4  1  0  0  0
  3 53  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL86879

>  <PubChem CID>
73355867

>  <Formula>
C39H44N4O5S

>  <Molecular Weight>
680.864000

>  <IUPAC Name>
2-adamantyl N-[(2R)-1-[[(2S)-2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-2-phenylethyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CSC4=CC=CC=C4O)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=CC=CC=C4O)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C39H44N4O5S/c1-39(20-29-21-40-31-12-6-5-11-30(29)31,43-38(47)48-36-27-16-24-15-25(18-27)19-28(36)17-24)37(46)41-22-32(26-9-3-2-4-10-26)42-35(45)23-49-34-14-8-7-13-33(34)44/h2-14,21,24-25,27-28,32,36,40,44H,15-20,22-23H2,1H3,(H,41,46)(H,42,45)(H,43,47)/t24?,25?,27?,28?,32-,36?,39-/m1/s1

>  <InChI Key>
ALGWEUYDYJLGAZ-STQGUAIYSA-N

