
 CHEMBL549594

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.6468    3.0127   -0.3628 C   0  0  0  0  0
   -0.2206    2.8786    0.1402 C   0  0  0  0  0
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    4.5406    6.2028    0.0648 C   0  0  0  0  0
    3.4657    5.1674    0.4173 C   0  0  0  0  0
    6.8190    6.3144   -0.9876 C   0  0  0  0  0
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    6.7009    4.1637    1.9006 O   0  0  0  0  0
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    6.8005    9.3807   -1.6683 C   0  0  0  0  0
    5.6162    9.4864   -1.3710 O   0  0  0  0  0
    7.3768   10.2019   -2.7635 C   0  0  0  0  0
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   10.2601   10.3253   -5.1891 C   0  0  0  0  0
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   11.6110   10.5000   -7.2209 C   0  0  0  0  0
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    7.1165   15.8535   -5.1626 C   0  0  0  0  0
    5.7518   16.1038   -5.0590 C   0  0  0  0  0
    4.8955   15.0934   -4.6331 C   0  0  0  0  0
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   -2.0713    3.9870   -0.0984 H   0  0  0  0  0
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   -0.1964    2.9679    1.2314 H   0  0  0  0  0
    3.6038    3.3713   -2.4077 H   0  0  0  0  0
    4.4116    3.0415   -0.8705 H   0  0  0  0  0
    5.9762    4.2312   -2.2983 H   0  0  0  0  0
    4.7898    5.4771   -2.6947 H   0  0  0  0  0
    4.9715    6.5618    1.0020 H   0  0  0  0  0
    4.0966    7.0584   -0.4579 H   0  0  0  0  0
    3.8935    4.4031    1.0797 H   0  0  0  0  0
    2.6646    5.6686    0.9725 H   0  0  0  0  0
    6.3084    7.9461    0.4230 H   0  0  0  0  0
    8.6213    8.1449    1.3743 H   0  0  0  0  0
    9.1564    6.7829    0.4112 H   0  0  0  0  0
    6.9157    6.6429    2.5099 H   0  0  0  0  0
    8.6072    6.2995    2.8653 H   0  0  0  0  0
    8.4707    3.4432    0.7510 H   0  0  0  0  0
    8.5837    8.3595   -1.4022 H   0  0  0  0  0
    5.9136   11.7508   -2.4804 H   0  0  0  0  0
    8.9173    8.8037   -3.3525 H   0  0  0  0  0
   11.1998    9.1356   -3.6271 H   0  0  0  0  0
   13.1968    8.5720   -4.9227 H   0  0  0  0  0
   13.4853    9.4392   -7.2286 H   0  0  0  0  0
   11.7365   10.8905   -8.2273 H   0  0  0  0  0
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    3.8271   15.2805   -4.5596 H   0  0  0  0  0
    4.7027   13.0632   -3.9947 H   0  0  0  0  0
  1  2  1  0  0  0
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 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549594

>  <PubChem CID>
45270266

>  <Formula>
C30H32N4O6

>  <Molecular Weight>
544.608000

>  <IUPAC Name>
(4S)-4-[(2,6-diphenylpyridine-4-carbonyl)amino]-5-oxo-5-(4-propanoyloxypiperazin-1-yl)pentanoic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(=O)ON1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=C2)C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CCC(=O)ON1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=C2)C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H32N4O6/c1-2-28(37)40-34-17-15-33(16-18-34)30(39)24(13-14-27(35)36)32-29(38)23-19-25(21-9-5-3-6-10-21)31-26(20-23)22-11-7-4-8-12-22/h3-12,19-20,24H,2,13-18H2,1H3,(H,32,38)(H,35,36)/t24-/m0/s1

>  <InChI Key>
AVUMANAEMIGQIO-DEOSSOPVSA-N

