
 CHEMBL3736115

 70 71  0  0  0  0  0  0  0  0999 V2000
    0.2417   -0.1317    0.3426 C   0  0  0  0  0
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    6.7257    6.8332    3.7365 N   0  0  0  0  0
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    1.7739    6.0528   -0.6416 O   0  0  0  0  0
    1.6399    4.0135   -1.5121 O   0  0  0  0  0
   -0.1920   -1.1095    0.1125 H   0  0  0  0  0
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    3.2240   -3.3171    2.0707 H   0  0  0  0  0
    4.5283   -2.3668    2.7585 H   0  0  0  0  0
    4.8335   -5.1082    1.4044 H   0  0  0  0  0
    6.8994   -3.4137    2.9058 H   0  0  0  0  0
    6.9331   -3.8259    1.1806 H   0  0  0  0  0
    7.1302   -5.0928    2.3905 H   0  0  0  0  0
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    3.4159   -3.9400   -0.3643 H   0  0  0  0  0
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    7.9685   -6.2515   -6.2383 H   0  0  0  0  0
    7.9229   -5.9091   -4.5050 H   0  0  0  0  0
    7.3656   -4.6774   -5.7047 H   0  0  0  0  0
    4.3099    2.4378   -0.3043 H   0  0  0  0  0
    3.3182    4.6880    1.1420 H   0  0  0  0  0
    4.8296    4.6132   -1.5464 H   0  0  0  0  0
    5.5899    4.5703    0.0293 H   0  0  0  0  0
    4.1012    6.9165   -1.2517 H   0  0  0  0  0
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    3.6589    6.9931    1.2134 H   0  0  0  0  0
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    7.4067    6.2673    3.2386 H   0  0  0  0  0
    7.1785    7.6187    4.1871 H   0  0  0  0  0
    0.8603    4.4901   -1.8636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
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  9 43  1  0  0  0
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 31 32  1  0  0  0
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 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736115

>  <PubChem CID>
89570460

>  <Formula>
C24H34N6O6

>  <Molecular Weight>
502.572000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-[(3-methoxybenzoyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)C2=CC(=CC=C2)OC)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)C2=CC(=CC=C2)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H34N6O6/c1-13(2)11-18(29-20(31)15-7-5-8-16(12-15)35-4)22-30-19(14(3)36-22)21(32)28-17(23(33)34)9-6-10-27-24(25)26/h5,7-8,12-13,17-18H,6,9-11H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)(H4,25,26,27)/t17-,18-/m0/s1

>  <InChI Key>
HXXFRBRLJLGXNV-ROUUACIJSA-N

