
 CHEMBL3349028

 76 78  0  0  0  0  0  0  0  0999 V2000
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   11.9288    1.2013    8.0901 H   0  0  0  0  0
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    9.4835   -0.3749    4.9279 H   0  0  0  0  0
    9.4950    3.4793    3.1106 H   0  0  0  0  0
   11.6665    2.0135    1.8969 H   0  0  0  0  0
   10.6607    4.5769    0.5284 H   0  0  0  0  0
   10.6513    2.9915   -0.1921 H   0  0  0  0  0
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   14.4083    6.3586   -1.5616 H   0  0  0  0  0
   15.9600    4.4644   -1.9533 H   0  0  0  0  0
   15.3477    2.1849   -1.1924 H   0  0  0  0  0
   13.1912    1.7849   -0.0639 H   0  0  0  0  0
   11.5263    4.8787    3.0109 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3349028

>  <PubChem CID>
118718120

>  <Formula>
C29H39N3O5

>  <Molecular Weight>
509.647000

>  <IUPAC Name>
[(1S,2S)-2-methylcyclohexyl] N-[(2R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCCC1OC(=O)NC(C)(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)CO.O

>  <Isomeric SMILES>
C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)CO.O

>  <InChI Std. ID>
InChI=1S/C29H37N3O4.H2O/c1-20-10-6-9-15-26(20)36-28(35)32-29(2,17-22-18-30-25-14-8-7-13-24(22)25)27(34)31-23(19-33)16-21-11-4-3-5-12-21;/h3-5,7-8,11-14,18,20,23,26,30,33H,6,9-10,15-17,19H2,1-2H3,(H,31,34)(H,32,35);1H2/t20-,23-,26-,29+;/m0./s1

>  <InChI Key>
ABZVZPIJQNLYSC-DSYLAKNMSA-N

