
 CHEMBL368461

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.3251    2.1723   -3.0703 C   0  0  0  0  0
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    4.3762    3.2630   -3.0021 H   0  0  0  0  0
    3.5055    1.9021   -3.7428 H   0  0  0  0  0
    6.0681   -1.2908   -0.1359 H   0  0  0  0  0
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    8.7442   -1.4154    1.7837 H   0  0  0  0  0
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    0.6303   -4.8097    1.3748 H   0  0  0  0  0
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    0.2072   -6.8333   -1.7376 H   0  0  0  0  0
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    1.8390   -7.9486    6.8377 H   0  0  0  0  0
    1.0257    3.8486   -1.6163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL368461

>  <PubChem CID>
44386536

>  <Formula>
C29H32FN5O5

>  <Molecular Weight>
549.603000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CN(C3=CC=CC=C32)C)NC(=O)C(CC(C)C)NC(=O)NC4=CC=CC=C4F)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@@H](CC2=CN(C3=CC=CC=C32)C)NC(=O)[C@H](CC(C)C)NC(=O)NC4=CC=CC=C4F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H32FN5O5/c1-16(2)13-22(33-29(39)32-21-11-7-6-10-20(21)30)26(36)31-23(27-34-25(28(37)38)17(3)40-27)14-18-15-35(4)24-12-8-5-9-19(18)24/h5-12,15-16,22-23H,13-14H2,1-4H3,(H,31,36)(H,37,38)(H2,32,33,39)/t22-,23+/m0/s1

>  <InChI Key>
BWSWTVFTHVTXER-XZOQPEGZSA-N

