
 CHEMBL1929529

 51 52  0  0  0  0  0  0  0  0999 V2000
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    0.7487    1.9518   -1.0767 C   0  0  0  0  0
    0.2109    1.9952   -2.5080 C   0  0  0  0  0
    0.3234    3.6742   -3.2004 S   0  0  0  0  0
   -0.5035    3.3663   -4.7942 C   0  0  0  0  0
   -0.4718    4.5918   -5.7053 C   0  0  0  0  0
   -1.2530    5.7846   -5.1580 C   0  0  0  0  0
   -1.2802    6.9146   -6.1449 C   0  0  0  0  0
   -2.2794    7.4034   -6.6468 O   0  0  0  0  0
   -0.0593    7.4024   -6.4273 O   0  0  0  0  0
   -0.9878    0.6605    1.2310 C   0  0  0  0  0
   -2.2022    1.2006    1.4382 C   0  0  0  0  0
   -2.6223    1.8576    2.7265 C   0  0  0  0  0
   -3.0713    3.3209    2.5572 C   0  0  0  0  0
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   -1.7581    4.5505    0.7824 C   0  0  0  0  0
   -0.7099    5.3843    0.3912 C   0  0  0  0  0
    0.1408    5.9317    1.3485 C   0  0  0  0  0
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   -3.7094    1.0892    3.2446 O   0  0  0  0  0
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    1.8020    2.2574   -1.0677 H   0  0  0  0  0
    0.1989    2.6334   -0.4224 H   0  0  0  0  0
   -0.8396    1.6875   -2.5219 H   0  0  0  0  0
    0.7741    1.3053   -3.1450 H   0  0  0  0  0
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   -0.5498    5.6000   -0.6622 H   0  0  0  0  0
    0.9606    6.5757    1.0412 H   0  0  0  0  0
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   -1.2444    4.6033    4.1505 H   0  0  0  0  0
   -4.4523    1.1652    2.6233 H   0  0  0  0  0
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  7  8  1  0  0  0
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  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929529

>  <PubChem CID>
10362346

>  <Formula>
C19H25NO5S

>  <Molecular Weight>
379.471000

>  <IUPAC Name>
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(C(=O)O1)CCSCCCC(=O)O)C=CC(CC2=CC=CC=C2)O

>  <Isomeric SMILES>
C1[C@@H](N(C(=O)O1)CCSCCCC(=O)O)/C=C/[C@H](CC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C19H25NO5S/c21-17(13-15-5-2-1-3-6-15)9-8-16-14-25-19(24)20(16)10-12-26-11-4-7-18(22)23/h1-3,5-6,8-9,16-17,21H,4,7,10-14H2,(H,22,23)/b9-8+/t16-,17+/m0/s1

>  <InChI Key>
NDXHKZREOPRWCR-IBHATUTGSA-N

