
 CHEMBL1929545

 55 56  0  0  0  0  0  0  0  0999 V2000
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   -2.2938    2.6457   -0.9944 C   0  0  0  0  0
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    1.1246    3.5017   -1.8925 C   0  0  0  0  0
    2.0003    4.2821   -2.8402 C   0  0  0  0  0
    3.4466    4.4340   -2.3360 C   0  0  0  0  0
    3.6375    5.1572   -1.0203 C   0  0  0  0  0
    2.9202    6.3163   -0.6926 C   0  0  0  0  0
    3.1354    6.9662    0.5251 C   0  0  0  0  0
    4.0870    6.4815    1.4192 C   0  0  0  0  0
    4.8247    5.3460    1.0962 C   0  0  0  0  0
    4.6028    4.6898   -0.1156 C   0  0  0  0  0
    2.0336    3.6416   -4.1173 O   0  0  0  0  0
    0.6604    1.8316    1.2215 C   0  0  0  0  0
    0.2891    0.6162    2.0759 C   0  0  0  0  0
    1.3263    0.2920    3.1549 C   0  0  0  0  0
    1.4200    1.3672    4.2408 C   0  0  0  0  0
    2.3454    0.9831    5.4021 C   0  0  0  0  0
    3.8039    0.7543    5.0113 C   0  0  0  0  0
    4.4320    1.9576    4.3657 C   0  0  0  0  0
    4.8715    2.0175    3.2294 O   0  0  0  0  0
    4.4942    3.0220    5.1861 O   0  0  0  0  0
   -2.1517    0.5151   -1.2517 H   0  0  0  0  0
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   -3.3677    2.5061   -0.8420 H   0  0  0  0  0
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    0.1842    0.4369   -1.0155 H   0  0  0  0  0
    0.9802    1.6964   -2.9490 H   0  0  0  0  0
    0.8434    4.0492   -0.9936 H   0  0  0  0  0
    1.5499    5.2675   -3.0032 H   0  0  0  0  0
    4.0367    4.9603   -3.0985 H   0  0  0  0  0
    3.8931    3.4314   -2.2729 H   0  0  0  0  0
    2.1842    6.7322   -1.3755 H   0  0  0  0  0
    2.5621    7.8560    0.7726 H   0  0  0  0  0
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    1.6367    1.6870    0.7455 H   0  0  0  0  0
    0.1829   -0.2605    1.4246 H   0  0  0  0  0
   -0.6913    0.7662    2.5436 H   0  0  0  0  0
    2.3013    0.1429    2.6784 H   0  0  0  0  0
    1.0500   -0.6616    3.6218 H   0  0  0  0  0
    0.4186    1.5505    4.6502 H   0  0  0  0  0
    1.7572    2.3152    3.8084 H   0  0  0  0  0
    1.9628    0.0742    5.8823 H   0  0  0  0  0
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    3.8952   -0.0941    4.3250 H   0  0  0  0  0
    4.3971    0.4979    5.8969 H   0  0  0  0  0
    4.9064    3.7217    4.6381 H   0  0  0  0  0
  1  6  1  0  0  0
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  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1929545

>  <PubChem CID>
10384865

>  <Formula>
C21H29NO3S

>  <Molecular Weight>
375.527000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=S)N(C1C=CC(CC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=S)N([C@H]1/C=C/[C@H](CC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO3S/c23-19(16-17-8-4-3-5-9-17)13-11-18-12-14-20(26)22(18)15-7-2-1-6-10-21(24)25/h3-5,8-9,11,13,18-19,23H,1-2,6-7,10,12,14-16H2,(H,24,25)/b13-11+/t18-,19+/m0/s1

>  <InChI Key>
CNIZRWKAPUNIBQ-VJKINUSGSA-N

