
 CHEMBL318163

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.2297    2.5093   -2.1184 C   0  0  0  0  0
    3.4488    3.7920   -2.0823 C   0  0  0  0  0
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    1.1512    4.1443    2.1554 N   0  0  0  0  0
    1.1815    1.9218   -0.5904 N   0  0  0  0  0
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   -1.7895   -6.5149    0.9318 C   0  0  0  0  0
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   -3.9925   -3.8892    1.1934 O   0  0  0  0  0
    3.5708    1.6660   -2.3443 H   0  0  0  0  0
    4.7410    2.3367   -1.1673 H   0  0  0  0  0
    4.9987    2.5481   -2.8982 H   0  0  0  0  0
    0.9150    5.5054   -0.5952 H   0  0  0  0  0
    1.5661    7.1274   -2.3270 H   0  0  0  0  0
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    2.9915    2.5348    0.2335 H   0  0  0  0  0
    0.0551    3.1029   -1.9584 H   0  0  0  0  0
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   -1.8525    1.4541   -2.1010 H   0  0  0  0  0
   -0.3233    0.9022   -2.7960 H   0  0  0  0  0
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    1.1283    1.1510    1.4190 H   0  0  0  0  0
    1.7987    0.0929    0.1923 H   0  0  0  0  0
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   -2.3098   -7.3848    0.5172 H   0  0  0  0  0
   -0.9867   -6.8571    1.5908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3  8  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  3  0  0  0
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 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL318163

>  <PubChem CID>
10252309

>  <Formula>
C24H27N5O3

>  <Molecular Weight>
433.512000

>  <IUPAC Name>
2-(2-methylpyridin-3-yl)-2-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoyl]piperazin-1-yl]acetonitrile

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4CCOC4=O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)N4CCOC4=O

>  <InChI Std. ID>
InChI=1S/C24H27N5O3/c1-18-20(8-5-9-26-18)22(17-25)27-10-12-28(13-11-27)23(30)16-21(19-6-3-2-4-7-19)29-14-15-32-24(29)31/h2-9,21-22H,10-16H2,1H3

>  <InChI Key>
CETMEQRKGQVKGS-UHFFFAOYSA-N

