
 CHEMBL569696

 83 85  0  0  0  0  0  0  0  0999 V2000
   -1.8791    0.0088   -1.4967 C   0  0  0  0  0
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   14.3251   -7.6235   -1.7575 F   0  0  0  0  0
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    4.1045   -3.4824   -4.2829 H   0  0  0  0  0
    3.4204   -5.7283   -5.1177 H   0  0  0  0  0
    2.3494   -5.9510   -3.7448 H   0  0  0  0  0
    4.3128   -5.9556   -2.2004 H   0  0  0  0  0
    5.3975   -5.6682   -3.5583 H   0  0  0  0  0
    4.7640   -7.8204   -4.5881 H   0  0  0  0  0
    3.5480   -8.1044   -3.3154 H   0  0  0  0  0
    4.7615  -10.0772   -4.3018 H   0  0  0  0  0
    5.9532  -11.1155   -3.7619 H   0  0  0  0  0
    7.0051   -9.2854   -1.2028 H   0  0  0  0  0
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    5.8496   -1.9338    3.6935 H   0  0  0  0  0
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    7.6845   -1.2927    5.7660 H   0  0  0  0  0
   10.9076   -0.4208    3.2621 H   0  0  0  0  0
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   10.1936   -9.0955    0.6780 H   0  0  0  0  0
    8.9636   -6.9920    0.9819 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569696

>  <PubChem CID>
45487410

>  <Formula>
C31H36F3N9O4

>  <Molecular Weight>
655.683000

>  <IUPAC Name>
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)C=CC3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)/C=C/C3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H36F3N9O4/c32-31(33,34)21-9-4-8-20(14-21)11-12-26(44)41-25(16-22-17-38-18-40-22)29(47)43-24(15-19-6-2-1-3-7-19)28(46)42-23(27(35)45)10-5-13-39-30(36)37/h1-4,6-9,11-12,14,17-18,23-25H,5,10,13,15-16H2,(H2,35,45)(H,38,40)(H,41,44)(H,42,46)(H,43,47)(H4,36,37,39)/b12-11+/t23-,24-,25+/m1/s1

>  <InChI Key>
AVSRZZMIFZBOQS-ZUQJSNLJSA-N

