
 CHEMBL379746

 55 57  0  0  0  0  0  0  0  0999 V2000
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    4.6046    2.0224    0.5016 C   0  0  0  0  0
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    5.4081    3.7500   -1.2549 C   0  0  0  0  0
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    8.6888    1.3198   -3.6482 O   0  0  0  0  0
    8.5016    3.4870   -4.1231 O   0  0  0  0  0
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    0.7485   -1.4209    1.4757 H   0  0  0  0  0
    1.5752   -0.7956   -1.4158 H   0  0  0  0  0
    0.7452   -2.2948   -1.0065 H   0  0  0  0  0
    2.5815   -2.7661    0.7072 H   0  0  0  0  0
    3.4919   -1.4452    0.0197 H   0  0  0  0  0
    2.5327   -3.9117   -1.5092 H   0  0  0  0  0
    4.5172   -1.7266   -2.3972 H   0  0  0  0  0
    2.8563   -1.7858   -2.9607 H   0  0  0  0  0
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    3.0089   -0.0040    1.6118 H   0  0  0  0  0
    2.4583    1.5969    2.0685 H   0  0  0  0  0
    2.6415    2.3600   -0.3371 H   0  0  0  0  0
    3.3267    0.8026   -0.7567 H   0  0  0  0  0
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    4.4852    2.8439    1.2197 H   0  0  0  0  0
    4.7599    4.5590   -0.9375 H   0  0  0  0  0
    6.5246    4.7449   -2.9009 H   0  0  0  0  0
    9.2283    3.1543   -4.6898 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
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  5 19  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
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  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL379746

>  <PubChem CID>
44409738

>  <Formula>
C22H26ClNO4S

>  <Molecular Weight>
435.963000

>  <IUPAC Name>
5-[3-[(2S)-2-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)Cl)O)CCCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC(=CC=C2)Cl)O)CCCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H26ClNO4S/c23-16-4-1-3-15(13-16)14-18(25)8-6-17-7-11-21(26)24(17)12-2-5-19-9-10-20(29-19)22(27)28/h1,3-4,9-10,13,17-18,25H,2,5-8,11-12,14H2,(H,27,28)/t17-,18+/m0/s1

>  <InChI Key>
NESDMEUWISZOKC-ZWKOTPCHSA-N

