
 CHEMBL562485

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.7269    6.5849   -7.7178 C   0  0  0  0  0
    4.9938    7.2215   -7.1795 C   0  0  0  0  0
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    6.7122    6.0838    2.9531 C   0  0  0  0  0
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    9.7409   11.2223   -3.3972 C   0  0  0  0  0
    9.2400   10.2305   -4.2611 C   0  0  0  0  0
    9.8798    9.9210   -5.4669 C   0  0  0  0  0
   11.0418   10.5938   -5.8330 C   0  0  0  0  0
   11.5689   11.5677   -4.9914 C   0  0  0  0  0
   10.9270   11.8750   -3.7867 C   0  0  0  0  0
    8.3620   14.4581   -0.0509 O   0  0  0  0  0
    8.0864   14.6522    1.3389 C   0  0  0  0  0
    8.6727   15.9878    1.7812 C   0  0  0  0  0
    8.4353   16.2128    3.1654 O   0  0  0  0  0
    3.6112    6.7889   -8.7855 H   0  0  0  0  0
    2.8499    6.9701   -7.1869 H   0  0  0  0  0
    3.7390    5.5009   -7.5651 H   0  0  0  0  0
    4.9540    8.3058   -7.3260 H   0  0  0  0  0
    5.8830    6.8579   -7.7064 H   0  0  0  0  0
    6.8798    3.9374   -4.1265 H   0  0  0  0  0
    5.6170    3.9580   -2.8873 H   0  0  0  0  0
    7.8110    4.2071   -1.8017 H   0  0  0  0  0
    8.2389    5.5588   -2.8576 H   0  0  0  0  0
    5.5107    7.7196   -1.3110 H   0  0  0  0  0
    6.7811    7.7977   -2.5432 H   0  0  0  0  0
    4.2581    6.0478   -2.5708 H   0  0  0  0  0
    4.5733    7.4520   -3.5923 H   0  0  0  0  0
    5.8805    7.4022    0.7503 H   0  0  0  0  0
    7.2714    8.1492    2.7238 H   0  0  0  0  0
    8.5280    7.0270    2.2460 H   0  0  0  0  0
    6.9484    5.1124    2.5068 H   0  0  0  0  0
    5.6275    6.2304    2.9071 H   0  0  0  0  0
    7.2367    4.9382    5.8758 H   0  0  0  0  0
    8.3820    8.4745   -0.4224 H   0  0  0  0  0
    6.9665   12.3215    1.0140 H   0  0  0  0  0
    9.5078   13.6857   -2.1713 H   0  0  0  0  0
    8.3269    9.6969   -4.0035 H   0  0  0  0  0
    9.4663    9.1570   -6.1202 H   0  0  0  0  0
   11.5379   10.3567   -6.7708 H   0  0  0  0  0
   12.4808   12.0904   -5.2692 H   0  0  0  0  0
   11.3779   12.6323   -3.1490 H   0  0  0  0  0
    8.5310   13.8599    1.9555 H   0  0  0  0  0
    7.0022   14.6531    1.5044 H   0  0  0  0  0
    8.2502   16.8163    1.2037 H   0  0  0  0  0
    9.7546   15.9972    1.6114 H   0  0  0  0  0
    7.4761   16.3150    3.2900 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
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 38 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562485

>  <PubChem CID>
45267738

>  <Formula>
C26H32N4O8

>  <Molecular Weight>
528.562000

>  <IUPAC Name>
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OCCO

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OCCO

>  <InChI Std. ID>
InChI=1S/C26H32N4O8/c1-2-37-26(36)30-12-10-29(11-13-30)25(35)20(8-9-23(32)33)28-24(34)22-17-19(38-15-14-31)16-21(27-22)18-6-4-3-5-7-18/h3-7,16-17,20,31H,2,8-15H2,1H3,(H,28,34)(H,32,33)/t20-/m0/s1

>  <InChI Key>
BETOWLYEFWQDAS-FQEVSTJZSA-N

