
 CHEMBL569912

 84 87  0  0  0  0  0  0  0  0999 V2000
    9.8339   -2.2852   -5.1434 C   0  0  0  0  0
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   11.9013    6.2496    0.7415 H   0  0  0  0  0
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   18.3249    6.4692    0.3142 H   0  0  0  0  0
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   15.6420    3.5368   -6.9047 H   0  0  0  0  0
   17.6880    3.2677   -8.2799 H   0  0  0  0  0
   19.8890    3.9522   -7.3626 H   0  0  0  0  0
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   21.2631    7.5026   -3.2261 H   0  0  0  0  0
   20.0643    9.4303   -1.1455 H   0  0  0  0  0
   19.3160    8.8813   -2.6620 H   0  0  0  0  0
   20.9669   10.0386   -3.9945 H   0  0  0  0  0
   20.6067   11.2045   -2.7102 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569912

>  <PubChem CID>
45485882

>  <Formula>
C31H41N5O6S

>  <Molecular Weight>
611.758000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCC4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCC4

>  <InChI Std. ID>
InChI=1S/C31H41N5O6S/c1-2-3-9-20-42-31(41)36-18-16-35(17-19-36)30(40)24(14-15-27(37)38)33-29(39)25-21-26(43-23-12-7-8-13-23)34-28(32-25)22-10-5-4-6-11-22/h4-6,10-11,21,23-24H,2-3,7-9,12-20H2,1H3,(H,33,39)(H,37,38)/t24-/m0/s1

>  <InChI Key>
AGTQKMKCEYTVNM-DEOSSOPVSA-N

