
 CHEMBL72891

 89 91  0  0  0  0  0  0  0  0999 V2000
    7.8459   -2.9285    2.7861 C   0  0  0  0  0
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    8.8710    4.1553   -0.0244 N   0  0  0  0  0
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   10.7896    5.0943   -2.4641 H   0  0  0  0  0
   11.4077    5.1374   -0.7996 H   0  0  0  0  0
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   12.6767    5.6551   -4.3372 H   0  0  0  0  0
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   10.4757   11.8011    0.2014 H   0  0  0  0  0
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   14.6992   11.8960   -2.6665 H   0  0  0  0  0
   14.5800   13.3356   -3.6398 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL72891

>  <PubChem CID>
44315007

>  <Formula>
C31H46BrN5O5S

>  <Molecular Weight>
680.703000

>  <IUPAC Name>
2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-propylsulfanylpropanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCSCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3C(CCCC3C)C

>  <Isomeric SMILES>
CCCSCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C

>  <InChI Std. ID>
InChI=1S/C31H46BrN5O5S/c1-6-14-43-17-26(30(40)41)35-29(39)25(16-22-21-12-7-8-13-23(21)33-27(22)32)34-28(38)24(15-18(2)3)36-31(42)37-19(4)10-9-11-20(37)5/h7-8,12-13,18-20,24-26,33H,6,9-11,14-17H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,26?/m1/s1

>  <InChI Key>
AEOGPKLNXHHMSN-LQLVQKTKSA-N

