
 CHEMBL561007

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.4888    3.4378   -1.3255 C   0  0  0  0  0
    2.5010    3.6375   -2.8325 C   0  0  0  0  0
    3.7059    4.3230   -3.1992 O   0  0  0  0  0
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    4.9527    6.2264   -2.9879 N   0  0  0  0  0
    6.1138    5.3255   -2.8349 C   0  0  0  0  0
    7.4648    6.0571   -2.8618 C   0  0  0  0  0
    7.4063    7.1843   -1.9340 N   0  0  0  0  0
    6.4147    8.1773   -2.3484 C   0  0  0  0  0
    5.0149    7.5508   -2.3525 C   0  0  0  0  0
    7.7369    6.9113   -0.6073 C   0  0  0  0  0
    8.4758    5.9654   -0.3180 O   0  0  0  0  0
    7.1885    7.8454    0.4934 C   0  0  0  0  0
    7.0390    7.0993    1.8325 C   0  0  0  0  0
    5.9929    5.9822    1.7387 C   0  0  0  0  0
    5.8362    5.2525    3.0419 C   0  0  0  0  0
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    6.4981   10.3646    1.5569 O   0  0  0  0  0
    8.7046   11.2213    1.3440 C   0  0  0  0  0
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   11.9890   11.8564   -0.1226 C   0  0  0  0  0
   11.8804   11.1973   -1.3638 C   0  0  0  0  0
   12.9831   11.0321   -2.2089 C   0  0  0  0  0
   14.2279   11.5235   -1.8318 C   0  0  0  0  0
   14.3686   12.1769   -0.6117 C   0  0  0  0  0
   13.2630   12.3392    0.2324 C   0  0  0  0  0
    9.5029   14.1518    3.3933 O   0  0  0  0  0
    8.6929   13.9407    4.5661 C   0  0  0  0  0
    9.5370   14.2273    5.8125 C   0  0  0  0  0
    9.7629   15.7175    6.0434 C   0  0  0  0  0
    8.5049   16.4638    6.0533 N   0  0  0  0  0
    7.8107   16.3068    4.7748 C   0  0  0  0  0
    7.4601   14.8456    4.5052 C   0  0  0  0  0
    1.6171    2.8585   -1.0114 H   0  0  0  0  0
    2.4765    4.3999   -0.8019 H   0  0  0  0  0
    3.3973    2.9181   -1.0016 H   0  0  0  0  0
    1.6082    4.1701   -3.1782 H   0  0  0  0  0
    2.5157    2.6646   -3.3336 H   0  0  0  0  0
    6.0876    4.5658   -3.6238 H   0  0  0  0  0
    5.9892    4.8114   -1.8729 H   0  0  0  0  0
    8.2730    5.3656   -2.6022 H   0  0  0  0  0
    7.6706    6.4507   -3.8636 H   0  0  0  0  0
    6.4481    9.0655   -1.7132 H   0  0  0  0  0
    6.6816    8.4997   -3.3621 H   0  0  0  0  0
    4.6666    7.4166   -1.3208 H   0  0  0  0  0
    4.3050    8.2228   -2.8484 H   0  0  0  0  0
    6.1927    8.2064    0.2236 H   0  0  0  0  0
    6.7363    7.8054    2.6165 H   0  0  0  0  0
    8.0018    6.6850    2.1574 H   0  0  0  0  0
    6.2901    5.2524    0.9779 H   0  0  0  0  0
    5.0147    6.3886    1.4587 H   0  0  0  0  0
    5.3268    3.6334    3.7774 H   0  0  0  0  0
    9.0616    8.9084    0.3841 H   0  0  0  0  0
    7.5501   12.2889    2.7886 H   0  0  0  0  0
   11.4427   13.8088    1.7947 H   0  0  0  0  0
   10.9176   10.8044   -1.6874 H   0  0  0  0  0
   12.8653   10.5174   -3.1590 H   0  0  0  0  0
   15.0870   11.3933   -2.4846 H   0  0  0  0  0
   15.3415   12.5570   -0.3099 H   0  0  0  0  0
   13.4244   12.8378    1.1851 H   0  0  0  0  0
    8.3769   12.8950    4.6533 H   0  0  0  0  0
   10.5102   13.7291    5.7279 H   0  0  0  0  0
    9.0285   13.8052    6.6889 H   0  0  0  0  0
   10.2601   15.8583    7.0100 H   0  0  0  0  0
   10.4374   16.1297    5.2840 H   0  0  0  0  0
    7.9098   16.1212    6.8081 H   0  0  0  0  0
    6.8907   16.9014    4.8004 H   0  0  0  0  0
    8.4234   16.7167    3.9630 H   0  0  0  0  0
    6.7286   14.5084    5.2502 H   0  0  0  0  0
    6.9823   14.7742    3.5213 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL561007

>  <PubChem CID>
45269454

>  <Formula>
C29H37N5O7

>  <Molecular Weight>
567.643000

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

>  <XlogP>
-0.6

>  <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)OC4CCNCC4

>  <Isomeric SMILES>
CCOC(=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/C29H37N5O7/c1-2-40-29(39)34-16-14-33(15-17-34)28(38)23(8-9-26(35)36)32-27(37)25-19-22(41-21-10-12-30-13-11-21)18-24(31-25)20-6-4-3-5-7-20/h3-7,18-19,21,23,30H,2,8-17H2,1H3,(H,32,37)(H,35,36)/t23-/m0/s1

>  <InChI Key>
BGTOGBOAGNUQCF-QHCPKHFHSA-N

