
 CHEMBL2036312

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.0045   -0.1963    0.8209 C   0  0  0  0  0
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    0.4264  -11.2058    2.5507 C   0  0  0  0  0
    0.1990  -11.7836    3.6004 O   0  0  0  0  0
    0.0992  -11.7626    1.3700 O   0  0  0  0  0
    0.6819    0.7358    0.3453 H   0  0  0  0  0
    2.0027   -0.4319    0.4315 H   0  0  0  0  0
    0.3305    0.6255    2.7179 H   0  0  0  0  0
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    2.1624   -2.8239   -0.2334 H   0  0  0  0  0
    2.0043   -4.5831   -1.9081 H   0  0  0  0  0
    0.3007   -2.7394   -3.6856 H   0  0  0  0  0
   -0.3805   -4.0652   -2.7514 H   0  0  0  0  0
   -0.0356   -6.4017   -3.4155 H   0  0  0  0  0
    0.4917   -7.9430   -5.2693 H   0  0  0  0  0
    1.6734   -7.1340   -7.2757 H   0  0  0  0  0
    1.8663   -3.1864   -5.5689 H   0  0  0  0  0
    4.8654   -1.6998   -9.4264 H   0  0  0  0  0
    5.2910   -2.1707  -11.8450 H   0  0  0  0  0
    4.3332   -4.1771  -12.9256 H   0  0  0  0  0
    2.9323   -5.7927  -11.6034 H   0  0  0  0  0
    2.5102   -2.0539   -3.0975 H   0  0  0  0  0
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    1.6205   -9.8125    1.4743 H   0  0  0  0  0
   -0.2970  -12.6252    1.6162 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
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  8 42  1  0  0  0
  9 26  1  0  0  0
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  9 43  1  0  0  0
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 32 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036312

>  <PubChem CID>
57894092

>  <Formula>
C27H30N2O5S

>  <Molecular Weight>
494.606000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-4-[3-(1,3-benzoxazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3)O)CCSCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3)O)CCSCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H30N2O5S/c30-22(12-10-21-11-13-25(31)29(21)14-16-35-15-4-9-26(32)33)18-19-5-3-6-20(17-19)27-28-23-7-1-2-8-24(23)34-27/h1-3,5-8,10,12,17,21-22,30H,4,9,11,13-16,18H2,(H,32,33)/b12-10+/t21-,22+/m0/s1

>  <InChI Key>
JZCFDPKIVFTNPA-PNXDNICKSA-N

