
 CHEMBL590256

 93 96  0  0  0  0  0  0  0  0999 V2000
   18.6437   -4.1086   -3.0884 C   0  0  0  0  0
   17.6796   -2.9329   -3.1170 C   0  0  0  0  0
   16.7061   -2.9803   -1.9398 C   0  0  0  0  0
   15.7574   -1.7820   -1.9037 C   0  0  0  0  0
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   12.8823   -0.6699   -1.9776 C   0  0  0  0  0
   12.7151   -1.6056   -1.2044 O   0  0  0  0  0
   12.1148    0.4790   -1.9680 N   0  0  0  0  0
   11.2742    0.7516   -0.8085 C   0  0  0  0  0
   11.9802    1.7468    0.1216 C   0  0  0  0  0
   12.4513    2.9514   -0.5850 N   0  0  0  0  0
   13.1407    2.7165   -1.8716 C   0  0  0  0  0
   12.4355    1.6704   -2.7485 C   0  0  0  0  0
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   12.4677    4.0641    1.4204 O   0  0  0  0  0
   13.2975    5.3292   -0.4724 C   0  0  0  0  0
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   10.7232    6.3757    1.0353 C   0  0  0  0  0
    9.9083    5.6478    0.4919 O   0  0  0  0  0
   10.8260    6.4456    2.3739 O   0  0  0  0  0
   14.7139    5.0194   -0.6509 N   0  0  0  0  0
   15.5144    5.6333   -1.5845 C   0  0  0  0  0
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   19.9261    2.0299    0.5321 C   0  0  0  0  0
   20.1470    0.7803    1.1226 C   0  0  0  0  0
   19.1655   -0.2019    1.0639 C   0  0  0  0  0
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   19.3279   -4.0570   -3.9411 H   0  0  0  0  0
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   10.3335    1.1780   -1.1759 H   0  0  0  0  0
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   12.8648    1.2824    0.5751 H   0  0  0  0  0
   13.2297    3.6444   -2.4400 H   0  0  0  0  0
   14.1528    2.3732   -1.6249 H   0  0  0  0  0
   11.4862    2.0769   -3.1178 H   0  0  0  0  0
   13.0502    1.4301   -3.6207 H   0  0  0  0  0
   12.8366    5.4913   -1.4526 H   0  0  0  0  0
   13.8309    7.3794   -0.0281 H   0  0  0  0  0
   13.4557    6.4371    1.4013 H   0  0  0  0  0
   11.4071    7.3798   -0.7008 H   0  0  0  0  0
   11.7448    8.2097    0.8064 H   0  0  0  0  0
   10.2633    5.7103    2.6959 H   0  0  0  0  0
   15.1763    4.3846   -0.0015 H   0  0  0  0  0
   17.6265    6.9637   -2.5245 H   0  0  0  0  0
   20.5515    4.0946   -1.2334 H   0  0  0  0  0
   20.7114    2.7766    0.6222 H   0  0  0  0  0
   21.0849    0.5797    1.6341 H   0  0  0  0  0
   19.3328   -1.1728    1.5225 H   0  0  0  0  0
   17.1868   -0.6908    0.3896 H   0  0  0  0  0
   16.8007    1.4911   -0.6844 H   0  0  0  0  0
   21.3330    6.2718   -0.4745 H   0  0  0  0  0
   20.5013    7.8097   -0.7453 H   0  0  0  0  0
   22.9382    8.1101   -0.9149 H   0  0  0  0  0
   23.0637    6.8003   -2.0892 H   0  0  0  0  0
   21.6737    9.4890   -2.4937 H   0  0  0  0  0
   23.1604    8.9403   -3.2674 H   0  0  0  0  0
   21.9487    7.0987   -4.3962 H   0  0  0  0  0
   19.4444    8.2494   -3.0407 H   0  0  0  0  0
   19.4871    6.9355   -4.2397 H   0  0  0  0  0
   20.5744    8.3933   -5.9640 H   0  0  0  0  0
   22.0727    9.2671   -5.5718 H   0  0  0  0  0
   19.4924   11.7676   -5.3841 H   0  0  0  0  0
   19.4355   10.4200   -6.5405 H   0  0  0  0  0
   20.9741   11.2954   -6.2449 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL590256

>  <PubChem CID>
46232925

>  <Formula>
C34H47N5O7

>  <Molecular Weight>
637.778000

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

>  <XlogP>
3.7

>  <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)N4CCCC(C4)COC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCCC(C4)COC

>  <InChI Std. ID>
InChI=1S/C34H47N5O7/c1-3-4-8-20-46-34(44)38-18-16-37(17-19-38)33(43)28(13-14-31(40)41)36-32(42)30-22-27(39-15-9-10-25(23-39)24-45-2)21-29(35-30)26-11-6-5-7-12-26/h5-7,11-12,21-22,25,28H,3-4,8-10,13-20,23-24H2,1-2H3,(H,36,42)(H,40,41)/t25?,28-/m0/s1

>  <InChI Key>
BCYVQKJKMUUCCP-NMXAJACMSA-N

