
 CHEMBL601696

 96 99  0  0  0  0  0  0  0  0999 V2000
    2.7347    3.4521   -3.2290 C   0  0  0  0  0
    3.0287    2.0679   -3.7853 C   0  0  0  0  0
    4.3469    1.9840   -4.5547 C   0  0  0  0  0
    5.5936    2.2141   -3.6979 C   0  0  0  0  0
    6.8533    2.0489   -4.5445 C   0  0  0  0  0
    8.0160    2.4605   -3.8150 O   0  0  0  0  0
    8.7584    1.4888   -3.2210 C   0  0  0  0  0
    8.4230    0.3170   -3.1510 O   0  0  0  0  0
    9.9382    1.9923   -2.7110 N   0  0  0  0  0
   10.3516    3.3893   -2.8560 C   0  0  0  0  0
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   11.7207    3.1452   -0.8226 N   0  0  0  0  0
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   10.8958    1.1241   -2.0160 C   0  0  0  0  0
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   13.9028    2.6772   -0.2883 O   0  0  0  0  0
   13.4364    4.9916   -0.8133 C   0  0  0  0  0
   12.8203    5.8870    0.2712 C   0  0  0  0  0
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   12.5216    6.3755    2.6718 C   0  0  0  0  0
   12.9260    7.4280    3.1342 O   0  0  0  0  0
   11.2941    5.9140    2.9781 O   0  0  0  0  0
   14.8829    5.1604   -0.8461 N   0  0  0  0  0
   15.4776    6.1580   -1.5849 C   0  0  0  0  0
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   16.9653    6.2530   -1.4738 C   0  0  0  0  0
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   19.5042    5.3409    0.9815 C   0  0  0  0  0
   20.6816    5.9212    1.5004 C   0  0  0  0  0
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   18.9299    4.2945    1.7236 C   0  0  0  0  0
   19.8159    7.6585   -3.4020 N   0  0  0  0  0
   19.1401    8.2388   -4.5709 C   0  0  0  0  0
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   23.7600    7.8583   -5.0670 N   0  0  0  0  0
   24.7712    6.8367   -5.2511 C   0  0  0  0  0
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    1.7238    3.4800   -2.8091 H   0  0  0  0  0
    2.7952    4.2139   -4.0127 H   0  0  0  0  0
    3.4333    3.7185   -2.4308 H   0  0  0  0  0
    2.2163    1.7913   -4.4686 H   0  0  0  0  0
    3.0211    1.3348   -2.9710 H   0  0  0  0  0
    4.3304    2.7103   -5.3771 H   0  0  0  0  0
    4.4113    0.9906   -5.0159 H   0  0  0  0  0
    5.6188    1.5097   -2.8578 H   0  0  0  0  0
    5.5831    3.2172   -3.2557 H   0  0  0  0  0
    6.7981    2.7068   -5.4187 H   0  0  0  0  0
    6.9527    1.0250   -4.9227 H   0  0  0  0  0
    9.5830    4.0040   -3.3308 H   0  0  0  0  0
   11.2327    3.3970   -3.5094 H   0  0  0  0  0
   11.0238    5.0087   -1.6203 H   0  0  0  0  0
    9.8204    3.9821   -0.8368 H   0  0  0  0  0
   12.1141    1.1395   -0.2133 H   0  0  0  0  0
   10.4645    1.7294    0.0233 H   0  0  0  0  0
   11.7706    1.0287   -2.6705 H   0  0  0  0  0
   10.4803    0.1235   -1.8625 H   0  0  0  0  0
   13.0718    5.3068   -1.7976 H   0  0  0  0  0
   11.7274    5.8664    0.2110 H   0  0  0  0  0
   13.1062    6.9308    0.0870 H   0  0  0  0  0
   14.3134    5.6182    1.8396 H   0  0  0  0  0
   12.9961    4.4544    1.9145 H   0  0  0  0  0
   10.9408    6.5858    3.5985 H   0  0  0  0  0
   15.4755    4.5408   -0.2968 H   0  0  0  0  0
   17.0846    7.3408   -3.2974 H   0  0  0  0  0
   20.7224    6.4231   -1.1998 H   0  0  0  0  0
   21.1527    6.7637    0.9990 H   0  0  0  0  0
   22.1806    5.9264    3.0530 H   0  0  0  0  0
   21.1442    4.0515    4.3023 H   0  0  0  0  0
   19.0500    3.0200    3.4602 H   0  0  0  0  0
   18.0113    3.8241    1.3768 H   0  0  0  0  0
   18.6351    9.1660   -4.2706 H   0  0  0  0  0
   18.3737    7.5607   -4.9649 H   0  0  0  0  0
   20.0613    7.6883   -6.4390 H   0  0  0  0  0
   19.6742    9.3761   -6.2964 H   0  0  0  0  0
   21.8912    9.6716   -5.9852 H   0  0  0  0  0
   22.5161    9.7479   -3.5729 H   0  0  0  0  0
   20.8723   10.2737   -3.8287 H   0  0  0  0  0
   21.8235    7.5799   -2.7821 H   0  0  0  0  0
   20.8607    8.8149   -1.9527 H   0  0  0  0  0
   23.9322    8.5605   -4.3641 H   0  0  0  0  0
   24.6994    6.4381   -6.2687 H   0  0  0  0  0
   24.5559    6.0215   -4.5523 H   0  0  0  0  0
   26.3627    8.2396   -5.6750 H   0  0  0  0  0
   26.9195    6.6290   -5.1766 H   0  0  0  0  0
   26.2586    7.7576   -3.9770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
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  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
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  3  4  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL601696

>  <PubChem CID>
46232890

>  <Formula>
C35H48N6O7

>  <Molecular Weight>
664.804000

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

>  <XlogP>
3.3

>  <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)N4CCC(CC4)C(=O)NCC

>  <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)C(=O)NCC

>  <InChI Std. ID>
InChI=1S/C35H48N6O7/c1-3-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)38-33(45)30-24-27(23-29(37-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)32(44)36-4-2/h6-8,10-11,23-24,26,28H,3-5,9,12-22H2,1-2H3,(H,36,44)(H,38,45)(H,42,43)/t28-/m0/s1

>  <InChI Key>
AQONGNHQJIAODR-NDEPHWFRSA-N

