
 CHEMBL3735993

 70 72  0  0  0  0  0  0  0  0999 V2000
    1.4777   -1.0423   -0.7836 C   0  0  0  0  0
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    3.4776    0.3611    0.0338 C   0  0  0  0  0
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    6.2938    0.5772   -1.4914 O   0  0  0  0  0
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    6.4819    3.3584    2.2112 C   0  0  0  0  0
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    5.3471    3.7297    4.5094 C   0  0  0  0  0
    5.5713    4.5332    5.5946 N   0  0  0  0  0
    6.6521    5.3506    5.3657 C   0  0  0  0  0
    7.2265    6.3357    6.1786 C   0  0  0  0  0
    8.3341    7.0255    5.6777 C   0  0  0  0  0
    8.8449    6.7396    4.4145 C   0  0  0  0  0
    8.2600    5.7492    3.6167 C   0  0  0  0  0
    7.1418    5.0355    4.0981 C   0  0  0  0  0
    1.2105   -2.0307   -1.1710 H   0  0  0  0  0
    1.3279   -0.3114   -1.5843 H   0  0  0  0  0
    0.7838   -0.8155    0.0316 H   0  0  0  0  0
    3.5324   -1.4969   -1.0908 H   0  0  0  0  0
    3.0036   -1.6967    0.5765 H   0  0  0  0  0
    3.4506    0.9650   -0.8844 H   0  0  0  0  0
    2.5559    0.5057    2.0110 H   0  0  0  0  0
    1.5669    1.1944    0.7085 H   0  0  0  0  0
    2.9578    2.0769    1.2958 H   0  0  0  0  0
    4.9905   -0.3620    1.4247 H   0  0  0  0  0
    7.6334    0.3409   -3.0728 H   0  0  0  0  0
    7.1269   -3.7424   -0.8637 H   0  0  0  0  0
    9.0456   -4.8434   -2.8389 H   0  0  0  0  0
   10.5086   -3.9199   -1.0733 H   0  0  0  0  0
   10.6066   -5.6745   -1.1240 H   0  0  0  0  0
    9.0251   -5.8124    0.8315 H   0  0  0  0  0
    8.9290   -4.0588    0.8726 H   0  0  0  0  0
   11.4361   -3.9600    1.2876 H   0  0  0  0  0
   11.4786   -5.7109    1.2530 H   0  0  0  0  0
   10.2053   -2.4512    2.1876 H   0  0  0  0  0
    9.4648   -2.0667    3.6281 H   0  0  0  0  0
    9.9724   -4.9567    5.1781 H   0  0  0  0  0
   10.3290   -3.3469    5.4460 H   0  0  0  0  0
    7.9844   -8.0003   -1.4822 H   0  0  0  0  0
    5.5304    2.2778    0.1233 H   0  0  0  0  0
    5.9338    3.9755    1.4881 H   0  0  0  0  0
    7.5369    3.3645    1.9136 H   0  0  0  0  0
    4.5280    3.0221    4.5148 H   0  0  0  0  0
    5.0215    4.5341    6.4420 H   0  0  0  0  0
    6.8311    6.5614    7.1637 H   0  0  0  0  0
    8.8037    7.7967    6.2847 H   0  0  0  0  0
    9.7070    7.2880    4.0431 H   0  0  0  0  0
    8.6702    5.5361    2.6345 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
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  4 44  1  0  0  0
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  5 25  1  0  0  0
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  6  7  2  0  0  0
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  8  9  2  0  0  0
  8 11  1  0  0  0
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  9 48  1  0  0  0
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 29 30  2  0  0  0
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 30 65  1  0  0  0
 31 32  1  0  0  0
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 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
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 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735993

>  <PubChem CID>
71565506

>  <Formula>
C25H33N7O5

>  <Molecular Weight>
511.583000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C25H33N7O5/c1-3-14(2)21(32-20(33)11-15-12-29-17-8-5-4-7-16(15)17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-14,18,21,29H,3,6,9-11H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)/t14-,18-,21-/m0/s1

>  <InChI Key>
IXUHQJPJNUMHQP-XQAUZQBESA-N

