
 CHEMBL1929531

 57 58  0  0  0  0  0  0  0  0999 V2000
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    0.4070    2.3225    1.7572 C   0  0  0  0  0
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    1.5774    1.6674    3.9175 C   0  0  0  0  0
    0.3318    1.1239    4.6040 C   0  0  0  0  0
    0.2013   -0.2307    4.1480 O   0  0  0  0  0
    1.4059   -0.6236    3.6345 C   0  0  0  0  0
    1.6874   -1.7817    3.3729 O   0  0  0  0  0
    2.2302    0.4621    3.4975 N   0  0  0  0  0
    3.6457    0.3756    3.1681 C   0  0  0  0  0
    4.4869    0.0190    4.3955 C   0  0  0  0  0
    6.2642    0.0579    3.9989 S   0  0  0  0  0
    6.9110   -0.4675    5.6178 C   0  0  0  0  0
    8.4360   -0.4968    5.5919 C   0  0  0  0  0
    8.9913   -0.9070    6.9511 C   0  0  0  0  0
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   -3.8552    1.0484   -2.7497 H   0  0  0  0  0
   -1.7510    2.2073   -2.1759 H   0  0  0  0  0
    1.2741   -0.0843   -0.1251 H   0  0  0  0  0
    0.0578   -2.1584   -0.6508 H   0  0  0  0  0
   -2.0446   -2.0846   -1.9431 H   0  0  0  0  0
    0.4612    3.1989   -1.6072 H   0  0  0  0  0
    1.6623    2.2895   -0.7500 H   0  0  0  0  0
   -0.9423    3.3683    0.4966 H   0  0  0  0  0
   -0.2380    1.4472    1.8414 H   0  0  0  0  0
    1.9869    3.4031    2.6314 H   0  0  0  0  0
    2.1977    2.2109    4.6386 H   0  0  0  0  0
   -0.5825    1.6830    4.3822 H   0  0  0  0  0
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    3.9550    1.3297    2.7276 H   0  0  0  0  0
    3.7620   -0.4046    2.4059 H   0  0  0  0  0
    4.2197   -0.9797    4.7573 H   0  0  0  0  0
    4.2940    0.7333    5.2029 H   0  0  0  0  0
    6.5178   -1.4622    5.8518 H   0  0  0  0  0
    6.5609    0.2350    6.3812 H   0  0  0  0  0
    8.8321    0.4907    5.3217 H   0  0  0  0  0
    8.7910   -1.2007    4.8279 H   0  0  0  0  0
    8.6434   -1.9065    7.2361 H   0  0  0  0  0
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    1.7297    4.2814    0.4761 H   0  0  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
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  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929531

>  <PubChem CID>
10092823

>  <Formula>
C21H29NO5S

>  <Molecular Weight>
407.525000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC(=CC=C1)CC(C=CC2COC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO5S/c1-2-16-5-3-6-17(13-16)14-19(23)9-8-18-15-27-21(26)22(18)10-12-28-11-4-7-20(24)25/h3,5-6,8-9,13,18-19,23H,2,4,7,10-12,14-15H2,1H3,(H,24,25)/b9-8+/t18-,19+/m0/s1

>  <InChI Key>
IRIPWGCQFPPQHK-WARJXXDVSA-N

