
 CHEMBL237926

 75 77  0  0  0  0  0  0  0  0999 V2000
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    2.6624   -3.8622    1.7522 H   0  0  0  0  0
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    0.0026   -4.1492   -0.6677 H   0  0  0  0  0
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   -1.4293   -2.2484   -1.4458 H   0  0  0  0  0
   -2.1501   -3.5805    0.5343 H   0  0  0  0  0
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   -4.5520   -2.9802   -1.2807 H   0  0  0  0  0
   -3.4418   -1.1519    0.8220 H   0  0  0  0  0
   -3.2261    1.3806   -2.5259 H   0  0  0  0  0
   -2.2119    2.0989   -1.2781 H   0  0  0  0  0
   -2.7668    4.3216   -2.1505 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL237926

>  <PubChem CID>
44434120

>  <Formula>
C27H37N7O4

>  <Molecular Weight>
523.638000

>  <IUPAC Name>
benzyl N-[5-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]pentyl]carbamate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN=NN2CCCCCNC(=O)OCC3=CC=CC=C3)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=NN2CCCCCNC(=O)OCC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C27H37N7O4/c1-27(2,28)25(35)30-23(20-37-18-21-12-6-3-7-13-21)24-31-32-33-34(24)17-11-5-10-16-29-26(36)38-19-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,5,10-11,16-20,28H2,1-2H3,(H,29,36)(H,30,35)/t23-/m1/s1

>  <InChI Key>
ADRLGDSTSUIHQI-HSZRJFAPSA-N

