
 CHEMBL552972

 87 90  0  0  0  0  0  0  0  0999 V2000
   14.7794   -4.1212    3.6964 C   0  0  0  0  0
   14.1174   -4.2942    2.3383 C   0  0  0  0  0
   14.9005   -3.5738    1.2407 C   0  0  0  0  0
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   12.9071   -3.2649   -0.3580 C   0  0  0  0  0
   12.8088   -1.8829    0.0159 O   0  0  0  0  0
   13.2100   -0.9844   -0.9227 C   0  0  0  0  0
   13.6377   -1.3012   -2.0288 O   0  0  0  0  0
   13.0742    0.3207   -0.4968 N   0  0  0  0  0
   13.5948    1.4086   -1.3331 C   0  0  0  0  0
   12.6540    2.6258   -1.3139 C   0  0  0  0  0
   12.3603    3.0214    0.0725 N   0  0  0  0  0
   11.7655    1.9332    0.8550 C   0  0  0  0  0
   12.6752    0.6962    0.8673 C   0  0  0  0  0
   13.0421    4.0217    0.7535 C   0  0  0  0  0
   13.2268    3.9604    1.9740 O   0  0  0  0  0
   13.4971    5.2713   -0.0354 C   0  0  0  0  0
   12.7864    6.5326    0.4888 C   0  0  0  0  0
   11.3063    6.6088    0.1106 C   0  0  0  0  0
   10.4249    5.7008    0.9222 C   0  0  0  0  0
    9.7101    4.8170    0.4833 O   0  0  0  0  0
   10.4635    5.9763    2.2369 O   0  0  0  0  0
   14.9367    5.4183    0.1432 N   0  0  0  0  0
   15.8472    4.8106   -0.6906 C   0  0  0  0  0
   15.5257    4.1550   -1.6774 O   0  0  0  0  0
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   22.2222    1.0019   -1.6526 N   0  0  0  0  0
   22.2147    1.9854   -2.7375 C   0  0  0  0  0
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   14.2037   -4.6428    4.4672 H   0  0  0  0  0
   14.8365   -3.0633    3.9721 H   0  0  0  0  0
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   13.0956   -3.9041    2.3960 H   0  0  0  0  0
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   14.9426   -2.4998    1.4584 H   0  0  0  0  0
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   14.9958   -3.3083   -0.8750 H   0  0  0  0  0
   12.1996   -3.8176    0.2684 H   0  0  0  0  0
   12.5745   -3.4116   -1.3931 H   0  0  0  0  0
   13.7457    1.0715   -2.3636 H   0  0  0  0  0
   14.5748    1.6763   -0.9217 H   0  0  0  0  0
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   11.6973    2.3631   -1.7809 H   0  0  0  0  0
   11.5477    2.2587    1.8774 H   0  0  0  0  0
   10.8081    1.6855    0.3799 H   0  0  0  0  0
   13.5979    0.9063    1.4207 H   0  0  0  0  0
   12.1623   -0.1276    1.3724 H   0  0  0  0  0
   13.2902    5.1893   -1.1022 H   0  0  0  0  0
   13.2836    7.4107    0.0549 H   0  0  0  0  0
   12.9117    6.6187    1.5755 H   0  0  0  0  0
   11.1675    6.3742   -0.9512 H   0  0  0  0  0
   10.9373    7.6313    0.2566 H   0  0  0  0  0
    9.8935    5.2937    2.6490 H   0  0  0  0  0
   15.3012    5.7606    1.0304 H   0  0  0  0  0
   18.0253    3.9150   -2.0148 H   0  0  0  0  0
   20.8940    5.6536    0.6722 H   0  0  0  0  0
   20.8089    7.7942    1.6761 H   0  0  0  0  0
   21.2310    8.9708    3.7857 H   0  0  0  0  0
   19.7364    8.6294    5.7352 H   0  0  0  0  0
   17.7978    7.0914    5.5493 H   0  0  0  0  0
   17.3668    5.8799    3.4490 H   0  0  0  0  0
   22.2880    4.7903   -0.7178 H   0  0  0  0  0
   21.1604    3.0576    0.8383 H   0  0  0  0  0
   22.8309    2.6845    0.4326 H   0  0  0  0  0
   21.4053    0.6835    0.2466 H   0  0  0  0  0
   20.3222    1.4862   -0.8777 H   0  0  0  0  0
   23.1758    0.8749   -1.3145 H   0  0  0  0  0
   22.8822    1.6345   -3.5325 H   0  0  0  0  0
   21.2126    2.0442   -3.1788 H   0  0  0  0  0
   23.7313    3.3157   -1.9668 H   0  0  0  0  0
   22.6007    4.0687   -3.1006 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL552972

>  <PubChem CID>
45272869

>  <Formula>
C32H43N5O7

>  <Molecular Weight>
609.724000

>  <IUPAC Name>
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-piperidin-4-yloxypyridine-2-carbonyl)amino]pentanoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OC4CCNCC4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OC4CCNCC4

>  <InChI Std. ID>
InChI=1S/C32H43N5O7/c1-2-3-7-20-43-32(42)37-18-16-36(17-19-37)31(41)26(10-11-29(38)39)35-30(40)28-22-25(44-24-12-14-33-15-13-24)21-27(34-28)23-8-5-4-6-9-23/h4-6,8-9,21-22,24,26,33H,2-3,7,10-20H2,1H3,(H,35,40)(H,38,39)/t26-/m0/s1

>  <InChI Key>
BKMXMTVDPMXZJQ-SANMLTNESA-N

