
 CHEMBL2304007

 90 94  0  0  0  0  0  0  0  0999 V2000
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    1.5900   -7.7764    1.2225 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2304007

>  <PubChem CID>
71719078

>  <Formula>
C33H44N6O7

>  <Molecular Weight>
636.750000

>  <IUPAC Name>
2-[(3R,6S,9R,12S,15S)-12-cyclopentyl-6-[(2-methyl-1H-indol-3-yl)methyl]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N3)C(C)C)C5CCCC5)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N[C@@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3)C(C)C)C5CCCC5)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H44N6O7/c1-17(2)27-31(44)35-23(15-21-18(3)34-22-12-7-6-11-20(21)22)29(42)36-24(16-26(40)41)33(46)39-14-8-13-25(39)30(43)38-28(32(45)37-27)19-9-4-5-10-19/h6-7,11-12,17,19,23-25,27-28,34H,4-5,8-10,13-16H2,1-3H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,40,41)/t23-,24+,25-,27+,28-/m0/s1

>  <InChI Key>
AFWWJMMDFGQPEJ-FRINSPPISA-N

