
 CHEMBL597980

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.9107    5.0934   -5.2408 C   0  0  0  0  0
    2.0709    4.2288   -4.3147 C   0  0  0  0  0
    2.6580    4.1881   -3.0059 O   0  0  0  0  0
    3.7529    3.3900   -2.8734 C   0  0  0  0  0
    4.1752    2.6604   -3.7583 O   0  0  0  0  0
    4.3585    3.5369   -1.6416 N   0  0  0  0  0
    5.7131    3.0342   -1.4444 C   0  0  0  0  0
    6.7096    4.2006   -1.3717 C   0  0  0  0  0
    6.3033    5.2498   -0.4160 N   0  0  0  0  0
    4.8933    5.6743   -0.5197 C   0  0  0  0  0
    3.9211    4.4879   -0.6255 C   0  0  0  0  0
    7.3237    6.0742    0.0625 C   0  0  0  0  0
    8.5148    5.7958   -0.1274 O   0  0  0  0  0
    6.9674    7.3373    0.8807 C   0  0  0  0  0
    7.2522    7.1021    2.3675 C   0  0  0  0  0
    6.9061    8.3298    3.2158 C   0  0  0  0  0
    7.1460    8.0882    4.6775 C   0  0  0  0  0
    7.4796    7.0453    5.2107 O   0  0  0  0  0
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    7.7710    8.4344    0.3600 N   0  0  0  0  0
    7.2599    9.3107   -0.5729 C   0  0  0  0  0
    6.0879    9.2985   -0.9357 O   0  0  0  0  0
    8.2324   10.3227   -1.0909 C   0  0  0  0  0
    7.7442   11.4209   -1.7877 C   0  0  0  0  0
    8.6192   12.4309   -2.1771 C   0  0  0  0  0
    9.9756   12.2150   -1.8830 C   0  0  0  0  0
   10.4112   11.0681   -1.2040 C   0  0  0  0  0
    9.5389   10.1242   -0.7827 N   0  0  0  0  0
   11.8420   10.7996   -0.9263 C   0  0  0  0  0
   12.7803   11.8348   -0.7477 C   0  0  0  0  0
   14.1322   11.5648   -0.5072 C   0  0  0  0  0
   14.5783   10.2494   -0.4317 C   0  0  0  0  0
   13.6734    9.2054   -0.5940 C   0  0  0  0  0
   12.3230    9.4789   -0.8373 C   0  0  0  0  0
    8.1990   13.5787   -2.8492 N   0  0  0  0  0
    8.8362   14.8517   -2.5069 C   0  0  0  0  0
    6.8676   13.6567   -3.4699 C   0  0  0  0  0
    5.7737   14.1770   -2.5277 C   0  0  0  0  0
    4.5228   14.2698   -3.2072 O   0  0  0  0  0
    2.4097    5.2369   -6.2016 H   0  0  0  0  0
    3.8877    4.6370   -5.4287 H   0  0  0  0  0
    3.1017    6.0705   -4.7859 H   0  0  0  0  0
    1.9280    3.2184   -4.7137 H   0  0  0  0  0
    1.0783    4.6769   -4.2023 H   0  0  0  0  0
    6.0034    2.3472   -2.2453 H   0  0  0  0  0
    5.7195    2.4745   -0.5016 H   0  0  0  0  0
    7.7010    3.8124   -1.1154 H   0  0  0  0  0
    6.7894    4.6872   -2.3525 H   0  0  0  0  0
    4.6005    6.2628    0.3509 H   0  0  0  0  0
    4.8181    6.3124   -1.4086 H   0  0  0  0  0
    3.9026    3.9447    0.3270 H   0  0  0  0  0
    2.9059    4.8488   -0.8132 H   0  0  0  0  0
    5.9220    7.6162    0.7642 H   0  0  0  0  0
    8.3084    6.8415    2.5183 H   0  0  0  0  0
    6.6723    6.2376    2.7166 H   0  0  0  0  0
    5.8490    8.5912    3.0827 H   0  0  0  0  0
    7.5245    9.1830    2.9132 H   0  0  0  0  0
    7.1188    8.9125    6.3327 H   0  0  0  0  0
    8.7876    8.3736    0.4062 H   0  0  0  0  0
    6.6780   11.4795   -1.9711 H   0  0  0  0  0
   10.7160   12.9218   -2.2405 H   0  0  0  0  0
   12.4708   12.8768   -0.7801 H   0  0  0  0  0
   14.8344   12.3841   -0.3756 H   0  0  0  0  0
   15.6274   10.0380   -0.2429 H   0  0  0  0  0
   14.0136    8.1745   -0.5338 H   0  0  0  0  0
   11.6390    8.6412   -0.9685 H   0  0  0  0  0
    9.9049   14.8518   -2.7402 H   0  0  0  0  0
    8.6998   15.0787   -1.4433 H   0  0  0  0  0
    8.3974   15.6764   -3.0801 H   0  0  0  0  0
    6.5708   12.6948   -3.9073 H   0  0  0  0  0
    6.9269   14.3297   -4.3358 H   0  0  0  0  0
    6.0210   15.1689   -2.1364 H   0  0  0  0  0
    5.6359   13.5125   -1.6704 H   0  0  0  0  0
    4.6181   14.9288   -3.9161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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  6 11  1  0  0  0
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 32 64  1  0  0  0
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 35 36  1  0  0  0
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 37 38  1  0  0  0
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 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597980

>  <PubChem CID>
46233451

>  <Formula>
C27H35N5O7

>  <Molecular Weight>
541.605000

>  <IUPAC Name>
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-hydroxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
1.0

>  <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)N(C)CCO

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

>  <InChI Std. ID>
InChI=1S/C27H35N5O7/c1-3-39-27(38)32-13-11-31(12-14-32)26(37)21(9-10-24(34)35)29-25(36)23-18-20(30(2)15-16-33)17-22(28-23)19-7-5-4-6-8-19/h4-8,17-18,21,33H,3,9-16H2,1-2H3,(H,29,36)(H,34,35)/t21-/m0/s1

>  <InChI Key>
AMFNYBSTPDJKKA-NRFANRHFSA-N

