
 CHEMBL94391

 93 96  0  0  0  0  0  0  0  0999 V2000
    1.1132    5.4169    2.8922 C   0  0  0  0  0
    2.0780    4.2668    2.7743 C   0  0  0  0  0
    2.2481    3.4613    3.6815 O   0  0  0  0  0
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    7.9801    4.4132   -0.2245 C   0  0  0  0  0
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    6.4356    3.8899   -1.6362 H   0  0  0  0  0
    7.0351    6.3651   -1.8780 H   0  0  0  0  0
    6.3909    6.6693   -0.2894 H   0  0  0  0  0
    5.5277    5.7327   -3.8038 H   0  0  0  0  0
    3.2980    6.1014   -4.7901 H   0  0  0  0  0
    1.4029    6.8227   -3.3663 H   0  0  0  0  0
    1.7487    7.2056   -0.9414 H   0  0  0  0  0
    3.9836    6.8618    0.0645 H   0  0  0  0  0
    8.7635    5.1142   -1.9987 H   0  0  0  0  0
   10.5537    3.8452   -0.0051 H   0  0  0  0  0
   12.3661    4.5950   -1.6156 H   0  0  0  0  0
   11.1426    5.3572   -2.6144 H   0  0  0  0  0
   10.1224    3.1175   -3.0857 H   0  0  0  0  0
   11.3103    2.3555   -2.0266 H   0  0  0  0  0
   11.9925    2.0940   -4.3441 H   0  0  0  0  0
   13.1633    3.1037   -3.5318 H   0  0  0  0  0
   13.7319    5.0845   -3.3943 H   0  0  0  0  0
   13.7362    6.5487   -4.2139 H   0  0  0  0  0
   11.3950    5.7650   -6.4707 H   0  0  0  0  0
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   11.8308    7.1023    1.1462 H   0  0  0  0  0
   12.6967    4.3013    0.6267 H   0  0  0  0  0
   14.6301    4.8800    2.1347 H   0  0  0  0  0
   13.9353    6.4573    2.4354 H   0  0  0  0  0
   15.1202    4.4222   -0.8428 H   0  0  0  0  0
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   17.0944    8.7486   -2.3417 H   0  0  0  0  0
   16.9418   10.8169   -0.9699 H   0  0  0  0  0
   15.7664   10.8000    1.2010 H   0  0  0  0  0
   14.7000    8.7330    2.0412 H   0  0  0  0  0
   10.2268    5.5456    2.4444 H   0  0  0  0  0
   10.4133    4.5832    3.8603 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94391

>  <PubChem CID>
11050721

>  <Formula>
C34H43N11O5

>  <Molecular Weight>
685.790000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27-,28+,29+/m0/s1

>  <InChI Key>
DFCJPPDAOZROBS-QUAHOIDUSA-N

