
 CHEMBL2036323

 62 66  0  0  0  0  0  0  0  0999 V2000
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  7 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036323

>  <PubChem CID>
57893848

>  <Formula>
C27H25N3O5S2

>  <Molecular Weight>
535.633000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-4-[3-(1,3-benzoxazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3)O)CCSC5=NC(=CS5)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3)O)CCSC5=NC(=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H25N3O5S2/c31-20(15-17-4-3-5-18(14-17)25-28-21-6-1-2-7-23(21)35-25)10-8-19-9-11-24(32)30(19)12-13-36-27-29-22(16-37-27)26(33)34/h1-8,10,14,16,19-20,31H,9,11-13,15H2,(H,33,34)/b10-8+/t19-,20+/m0/s1

>  <InChI Key>
PNAPUQSCDLKDBJ-BJIJGURPSA-N

