
 CHEMBL566613

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.6720   -3.2528   -4.6346 C   0  0  0  0  0
    8.4499   -2.8665   -5.8836 C   0  0  0  0  0
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   12.6892    5.6936   -1.4276 H   0  0  0  0  0
   13.7796    7.2272    0.1740 H   0  0  0  0  0
   14.1610    5.8898    1.2441 H   0  0  0  0  0
   12.1758    7.0793    2.0581 H   0  0  0  0  0
   11.7370    5.4318    1.5925 H   0  0  0  0  0
    9.1964    6.9609   -0.0391 H   0  0  0  0  0
   15.4794    4.7359   -0.7872 H   0  0  0  0  0
   20.0885    5.4012   -3.9457 H   0  0  0  0  0
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   18.7770    2.0644   -3.0675 H   0  0  0  0  0
   20.9783    0.8961   -2.9037 H   0  0  0  0  0
   21.7019    2.3194   -2.1867 H   0  0  0  0  0
   21.2516    0.7912   -0.3902 H   0  0  0  0  0
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   19.6481   -0.8259   -2.6104 H   0  0  0  0  0
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   18.5156   -2.7792   -1.9156 H   0  0  0  0  0
   20.6821    7.5859   -4.5491 H   0  0  0  0  0
   21.3768    9.2125   -6.2427 H   0  0  0  0  0
   19.7766    9.9918   -7.9706 H   0  0  0  0  0
   17.4571    9.1073   -7.9914 H   0  0  0  0  0
   16.7382    7.4630   -6.3085 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL566613

>  <PubChem CID>
45485934

>  <Formula>
C33H47N7O6

>  <Molecular Weight>
637.782000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NC(=CC(=N2)N3CCC(CC3)CCN)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NC(=CC(=N2)N3CCC(CC3)CCN)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C33H47N7O6/c1-2-3-7-22-46-33(45)40-20-18-39(19-21-40)32(44)26(10-11-29(41)42)36-31(43)30-35-27(25-8-5-4-6-9-25)23-28(37-30)38-16-13-24(12-15-34)14-17-38/h4-6,8-9,23-24,26H,2-3,7,10-22,34H2,1H3,(H,36,43)(H,41,42)/t26-/m0/s1

>  <InChI Key>
AUYPTSZHJCUGSJ-SANMLTNESA-N

