
 CHEMBL590001

 96 99  0  0  0  0  0  0  0  0999 V2000
   10.5575   -6.2730   -5.4685 C   0  0  0  0  0
   11.1528   -5.0736   -4.7482 C   0  0  0  0  0
   10.3213   -3.8122   -4.9802 C   0  0  0  0  0
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   10.5551   -0.1829   -2.4035 C   0  0  0  0  0
   10.0961   -1.0826   -1.7128 O   0  0  0  0  0
   11.0779    0.9856   -1.8881 N   0  0  0  0  0
   11.5622    2.0984   -2.7163 C   0  0  0  0  0
   11.1225    3.4486   -2.1159 C   0  0  0  0  0
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   13.3929    5.1951   -1.1553 C   0  0  0  0  0
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   12.3245    8.3241    0.8972 C   0  0  0  0  0
   11.6340    8.9835    0.1397 O   0  0  0  0  0
   12.6002    8.7740    2.1375 O   0  0  0  0  0
   14.8333    5.2541   -0.9631 N   0  0  0  0  0
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   24.4524    7.0008   -8.2041 C   0  0  0  0  0
   11.1423   -7.1729   -5.2540 H   0  0  0  0  0
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    9.5266   -6.4536   -5.1471 H   0  0  0  0  0
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   10.2508   -3.6062   -6.0551 H   0  0  0  0  0
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    9.8775   -1.1255   -5.4390 H   0  0  0  0  0
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   11.5030    4.2751   -2.7154 H   0  0  0  0  0
   10.0281    3.5218   -2.1268 H   0  0  0  0  0
   11.2853    2.5554    1.1537 H   0  0  0  0  0
    9.8799    2.5894    0.0818 H   0  0  0  0  0
   12.4228    0.9054   -0.3184 H   0  0  0  0  0
   10.8174    0.2990    0.1055 H   0  0  0  0  0
   13.2624    4.9962   -2.2211 H   0  0  0  0  0
   11.6101    6.4141   -0.9606 H   0  0  0  0  0
   13.0253    7.3015   -1.4899 H   0  0  0  0  0
   14.0181    7.0642    0.8275 H   0  0  0  0  0
   12.5092    6.2653    1.3471 H   0  0  0  0  0
   12.1522    9.6445    2.1798 H   0  0  0  0  0
   15.2692    4.6483   -0.2672 H   0  0  0  0  0
   17.6562    7.3070   -2.9904 H   0  0  0  0  0
   20.8147    5.2225   -0.9621 H   0  0  0  0  0
   21.0243    2.9709   -0.5893 H   0  0  0  0  0
   21.6426    1.2061    0.9900 H   0  0  0  0  0
   20.1737    0.6723    2.9161 H   0  0  0  0  0
   18.0612    1.9342    3.2416 H   0  0  0  0  0
   17.4295    3.7302    1.6826 H   0  0  0  0  0
   19.3303    6.6833   -4.6704 H   0  0  0  0  0
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   21.1809    7.4228   -6.1122 H   0  0  0  0  0
   20.5916    8.7036   -5.0723 H   0  0  0  0  0
   22.9853    8.8345   -5.0471 H   0  0  0  0  0
   23.3871    8.5676   -2.5777 H   0  0  0  0  0
   21.8855    9.3883   -2.9889 H   0  0  0  0  0
   22.1826    6.4756   -2.1165 H   0  0  0  0  0
   21.4690    7.8089   -1.1960 H   0  0  0  0  0
   23.1379    5.9270   -4.0555 H   0  0  0  0  0
   24.4626    7.0720   -4.2124 H   0  0  0  0  0
   22.8125    5.8955   -6.5010 H   0  0  0  0  0
   24.4910    5.5189   -6.0677 H   0  0  0  0  0
   24.7678    7.8810   -8.7702 H   0  0  0  0  0
   23.5498    6.5911   -8.6678 H   0  0  0  0  0
   25.2581    6.2608   -8.2293 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 49  1  0  0  0
  1 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL590001

>  <PubChem CID>
46232882

>  <Formula>
C35H49N5O7

>  <Molecular Weight>
651.805000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <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)N4CCC(CC4)CCOC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(CC4)CCOC

>  <InChI Std. ID>
InChI=1S/C35H49N5O7/c1-3-4-8-22-47-35(45)40-20-18-39(19-21-40)34(44)29(11-12-32(41)42)37-33(43)31-25-28(24-30(36-31)27-9-6-5-7-10-27)38-16-13-26(14-17-38)15-23-46-2/h5-7,9-10,24-26,29H,3-4,8,11-23H2,1-2H3,(H,37,43)(H,41,42)/t29-/m0/s1

>  <InChI Key>
AAPYSFDTKKNFER-LJAQVGFWSA-N

