
 CHEMBL600575

 99102  0  0  0  0  0  0  0  0999 V2000
    8.3875    8.4299  -11.6912 C   0  0  0  0  0
    7.3235    7.5780  -11.0172 C   0  0  0  0  0
    7.2087    7.7591   -9.4995 C   0  0  0  0  0
    8.3053    7.1006   -8.6578 C   0  0  0  0  0
    9.6374    7.8405   -8.6834 C   0  0  0  0  0
   10.6106    7.1834   -7.8584 O   0  0  0  0  0
   10.6634    7.5665   -6.5568 C   0  0  0  0  0
    9.8459    8.3115   -6.0318 O   0  0  0  0  0
   11.7452    7.0169   -5.8992 N   0  0  0  0  0
   11.8503    7.1424   -4.4448 C   0  0  0  0  0
   11.6164    5.7661   -3.7955 C   0  0  0  0  0
   12.5448    4.7687   -4.3648 N   0  0  0  0  0
   12.4487    4.6513   -5.8303 C   0  0  0  0  0
   12.6523    6.0249   -6.4961 C   0  0  0  0  0
   13.6820    4.2711   -3.7311 C   0  0  0  0  0
   14.5205    3.6027   -4.3449 O   0  0  0  0  0
   13.8223    4.4874   -2.2047 C   0  0  0  0  0
   12.9625    3.4675   -1.4532 C   0  0  0  0  0
   12.9817    3.7118    0.0524 C   0  0  0  0  0
   12.0533    2.7624    0.7460 C   0  0  0  0  0
   10.8666    2.9474    0.9598 O   0  0  0  0  0
   12.6477    1.6067    1.0916 O   0  0  0  0  0
   15.2189    4.3877   -1.8013 N   0  0  0  0  0
   16.0408    5.4950   -1.8192 C   0  0  0  0  0
   15.6456    6.6171   -2.1200 O   0  0  0  0  0
   17.4589    5.2501   -1.4036 C   0  0  0  0  0
   18.3490    6.3115   -1.4057 C   0  0  0  0  0
   19.6204    6.0856   -0.9124 C   0  0  0  0  0
   19.9569    4.8041   -0.4739 C   0  0  0  0  0
   19.0160    3.7718   -0.4994 C   0  0  0  0  0
   17.7613    3.9920   -0.9667 N   0  0  0  0  0
   19.3127    2.3982    0.0038 C   0  0  0  0  0
   18.3339    1.3870   -0.0268 C   0  0  0  0  0
   18.5861    0.0956    0.4549 C   0  0  0  0  0
   19.8320   -0.2245    0.9845 C   0  0  0  0  0
   20.8231    0.7459    1.0304 C   0  0  0  0  0
   20.5653    2.0351    0.5471 C   0  0  0  0  0
   20.4659    7.1675   -0.9055 O   0  0  0  0  0
   21.5421    7.0883    0.0329 C   0  0  0  0  0
   22.4446    8.3290   -0.0549 C   0  0  0  0  0
   21.7234    9.6409    0.3080 C   0  0  0  0  0
   21.4539    9.7765    1.8089 C   0  0  0  0  0
   22.6686    9.5235    2.5756 N   0  0  0  0  0
   23.3297    8.2503    2.3250 C   0  0  0  0  0
   23.6829    8.1376    0.8433 C   0  0  0  0  0
   23.2201   10.5234    3.3586 C   0  0  0  0  0
   22.7039   11.6195    3.5324 O   0  0  0  0  0
   24.4151   10.1568    3.8941 O   0  0  0  0  0
   25.1053   11.1563    4.6558 C   0  0  0  0  0
   25.8693   12.0825    3.7278 C   0  0  0  0  0
    8.1629    8.5371  -12.7577 H   0  0  0  0  0
    9.3726    7.9618  -11.6284 H   0  0  0  0  0
    8.4410    9.4321  -11.2548 H   0  0  0  0  0
    7.4839    6.5223  -11.2643 H   0  0  0  0  0
    6.3562    7.8557  -11.4544 H   0  0  0  0  0
    6.2549    7.3068   -9.1965 H   0  0  0  0  0
    7.1306    8.8246   -9.2517 H   0  0  0  0  0
    8.4475    6.0562   -8.9611 H   0  0  0  0  0
    7.9551    7.0533   -7.6184 H   0  0  0  0  0
    9.5251    8.8929   -8.3990 H   0  0  0  0  0
   10.0664    7.8244   -9.6845 H   0  0  0  0  0
   11.1328    7.8710   -4.0559 H   0  0  0  0  0
   12.8605    7.5047   -4.2200 H   0  0  0  0  0
   11.6957    5.8407   -2.7118 H   0  0  0  0  0
   10.6016    5.4159   -4.0213 H   0  0  0  0  0
   13.1735    3.9340   -6.2264 H   0  0  0  0  0
   11.4453    4.2714   -6.0561 H   0  0  0  0  0
   13.6741    6.3815   -6.3189 H   0  0  0  0  0
   12.5130    5.9429   -7.5775 H   0  0  0  0  0
   13.5033    5.5023   -1.9570 H   0  0  0  0  0
   13.3128    2.4486   -1.6656 H   0  0  0  0  0
   11.9273    3.5078   -1.8156 H   0  0  0  0  0
   12.6603    4.7323    0.2910 H   0  0  0  0  0
   13.9869    3.5932    0.4722 H   0  0  0  0  0
   11.9336    1.0857    1.5153 H   0  0  0  0  0
   15.6856    3.4842   -1.7941 H   0  0  0  0  0
   18.0487    7.2946   -1.7527 H   0  0  0  0  0
   20.9540    4.6029   -0.1158 H   0  0  0  0  0
   17.3445    1.5974   -0.4299 H   0  0  0  0  0
   17.8043   -0.6580    0.4158 H   0  0  0  0  0
   20.0292   -1.2244    1.3595 H   0  0  0  0  0
   21.8005    0.5074    1.4427 H   0  0  0  0  0
   21.3851    2.7431    0.6170 H   0  0  0  0  0
   22.1749    6.2257   -0.2031 H   0  0  0  0  0
   21.1273    6.9699    1.0404 H   0  0  0  0  0
   22.7776    8.4170   -1.0975 H   0  0  0  0  0
   20.7873    9.7411   -0.2520 H   0  0  0  0  0
   22.3655   10.4763   -0.0031 H   0  0  0  0  0
   21.0585   10.7758    2.0192 H   0  0  0  0  0
   20.6986    9.0529    2.1339 H   0  0  0  0  0
   24.2340    8.1287    2.9270 H   0  0  0  0  0
   22.6413    7.4558    2.6334 H   0  0  0  0  0
   24.4240    8.9071    0.5924 H   0  0  0  0  0
   24.1543    7.1673    0.6482 H   0  0  0  0  0
   25.8103   10.6277    5.3055 H   0  0  0  0  0
   24.4156   11.7059    5.3055 H   0  0  0  0  0
   26.5333   11.5083    3.0727 H   0  0  0  0  0
   26.4664   12.7981    4.2990 H   0  0  0  0  0
   25.1871   12.6386    3.0773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
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  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 17 23  1  0  0  0
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 28 38  1  0  0  0
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 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 80  1  0  0  0
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 48 49  1  0  0  0
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 50 99  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600575

>  <PubChem CID>
45139408

>  <Formula>
C36H49N5O9

>  <Molecular Weight>
695.814000

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

>  <XlogP>
4.0

>  <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)OCC4CCN(CC4)C(=O)OCC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OCC4CCN(CC4)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C36H49N5O9/c1-3-5-9-22-49-36(47)41-20-18-39(19-21-41)34(45)29(12-13-32(42)43)38-33(44)31-24-28(23-30(37-31)27-10-7-6-8-11-27)50-25-26-14-16-40(17-15-26)35(46)48-4-2/h6-8,10-11,23-24,26,29H,3-5,9,12-22,25H2,1-2H3,(H,38,44)(H,42,43)/t29-/m0/s1

>  <InChI Key>
BTXXZXRTOKUQBZ-LJAQVGFWSA-N

