
 CHEMBL590069

103106  0  0  0  0  0  0  0  0999 V2000
    5.1186    3.7889   -2.1248 C   0  0  0  0  0
    6.5819    3.5908   -2.4789 C   0  0  0  0  0
    6.7564    3.0955   -3.9156 C   0  0  0  0  0
    8.2341    2.9028   -4.2327 C   0  0  0  0  0
    8.4815    2.4510   -5.6713 C   0  0  0  0  0
    9.8964    2.2835   -5.8566 O   0  0  0  0  0
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   10.0803    4.5127   -6.3138 O   0  0  0  0  0
   11.9482    3.2809   -5.7576 N   0  0  0  0  0
   12.6849    4.4882   -5.4049 C   0  0  0  0  0
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   12.8089    3.5832   -3.0533 N   0  0  0  0  0
   12.2434    2.3067   -3.5314 C   0  0  0  0  0
   12.4284    2.1020   -5.0414 C   0  0  0  0  0
   13.0465    3.6672   -1.6807 C   0  0  0  0  0
   12.9207    2.6738   -0.9529 O   0  0  0  0  0
   13.6722    4.9583   -1.1094 C   0  0  0  0  0
   13.2062    5.1802    0.3413 C   0  0  0  0  0
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   13.7313    6.2471    3.2985 O   0  0  0  0  0
   15.1142    4.7655   -1.1945 N   0  0  0  0  0
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   23.7451    8.7570   -0.7099 O   0  0  0  0  0
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   25.8375   12.1035    1.1464 C   0  0  0  0  0
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    5.0252    4.1481   -1.0951 H   0  0  0  0  0
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    8.7748    3.8375   -4.0408 H   0  0  0  0  0
    8.0649    3.1483   -6.4071 H   0  0  0  0  0
    8.0161    1.4750   -5.8458 H   0  0  0  0  0
   12.3325    5.3460   -5.9864 H   0  0  0  0  0
   13.7389    4.3220   -5.6567 H   0  0  0  0  0
   13.2091    5.5929   -3.6365 H   0  0  0  0  0
   11.5149    5.0851   -3.6666 H   0  0  0  0  0
   12.7036    1.4693   -2.9957 H   0  0  0  0  0
   11.1779    2.3177   -3.2726 H   0  0  0  0  0
   13.4922    1.9818   -5.2779 H   0  0  0  0  0
   11.9127    1.1966   -5.3757 H   0  0  0  0  0
   13.3823    5.8359   -1.6857 H   0  0  0  0  0
   13.5237    4.3477    0.9816 H   0  0  0  0  0
   12.1090    5.1786    0.3623 H   0  0  0  0  0
   13.5011    7.3407    0.2812 H   0  0  0  0  0
   14.7968    6.4714    1.0968 H   0  0  0  0  0
   13.1843    6.4816    4.0773 H   0  0  0  0  0
   15.5054    3.8320   -1.0576 H   0  0  0  0  0
   17.9687    7.4153   -0.5905 H   0  0  0  0  0
   21.1123    4.5541   -1.1558 H   0  0  0  0  0
   17.7776    2.1561   -3.1321 H   0  0  0  0  0
   18.3920   -0.1485   -3.7434 H   0  0  0  0  0
   20.4348   -1.1954   -2.8011 H   0  0  0  0  0
   21.8513    0.0809   -1.2155 H   0  0  0  0  0
   21.2484    2.3621   -0.5701 H   0  0  0  0  0
   20.3084    7.8414    1.5362 H   0  0  0  0  0
   19.4111    8.7233    0.2753 H   0  0  0  0  0
   21.3633    9.7580   -0.5981 H   0  0  0  0  0
   21.6751    9.7946    1.1422 H   0  0  0  0  0
   23.0754    7.8121    1.0268 H   0  0  0  0  0
   22.2227    7.0914   -1.7760 H   0  0  0  0  0
   22.5131    6.0652   -0.3521 H   0  0  0  0  0
   23.6350   10.6582    0.0607 H   0  0  0  0  0
   25.0763   10.2553   -0.8728 H   0  0  0  0  0
   25.9083   12.8656    1.9302 H   0  0  0  0  0
   24.9022   12.2976    0.6145 H   0  0  0  0  0
   27.9589   12.1923    0.6850 H   0  0  0  0  0
   26.9443   13.2171   -0.3326 H   0  0  0  0  0
   26.9835   11.4651   -0.5932 H   0  0  0  0  0
   25.9342    9.8447    3.6361 H   0  0  0  0  0
   26.4515   11.5227    3.6135 H   0  0  0  0  0
   27.9600    9.1945    2.2738 H   0  0  0  0  0
   28.3634    9.9136    3.8434 H   0  0  0  0  0
   28.5245   10.8679    2.3670 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 54  1  0  0  0
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  3  4  1  0  0  0
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 51103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL590069

>  <PubChem CID>
46232935

>  <Formula>
C37H52N6O8

>  <Molecular Weight>
708.857000

>  <IUPAC Name>
(4S)-4-[[4-[(3R)-3-[2-(diethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(C4)OCC(=O)N(CC)CC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CC[C@H](C4)OCC(=O)N(CC)CC

>  <InChI Std. ID>
InChI=1S/C37H52N6O8/c1-4-7-11-22-50-37(49)42-20-18-41(19-21-42)36(48)30(14-15-34(45)46)39-35(47)32-24-28(23-31(38-32)27-12-9-8-10-13-27)43-17-16-29(25-43)51-26-33(44)40(5-2)6-3/h8-10,12-13,23-24,29-30H,4-7,11,14-22,25-26H2,1-3H3,(H,39,47)(H,45,46)/t29-,30+/m1/s1

>  <InChI Key>
BGINHWJOXRVALY-IHLOFXLRSA-N

