
 CHEMBL1957434

 53 55  0  0  0  0  0  0  0  0999 V2000
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    1.3272   -2.8232   -0.0048 H   0  0  0  0  0
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    9.3951    3.4739   -4.7437 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1957434

>  <PubChem CID>
57403612

>  <Formula>
C22H24ClNO4S

>  <Molecular Weight>
433.947000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC(=CC=C2)Cl)O)CCCC3=CC=C(S3)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C22H24ClNO4S/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/h1,3-4,6,8-10,13,17-18,25H,2,5,7,11-12,14H2,(H,27,28)/b8-6+/t17-,18+/m0/s1

>  <InChI Key>
FISCKHIBKSXUOC-JFDVKVQISA-N

