
 CHEMBL2037292

 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2037292

>  <PubChem CID>
10348006

>  <Formula>
C27H24ClN3O5S2

>  <Molecular Weight>
570.075000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=NC4=C(O3)C=CC(=C4)Cl)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=C(O3)C=CC(=C4)Cl)O)CCSC5=NC(=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H24ClN3O5S2/c28-18-4-8-23-21(14-18)29-25(36-23)17-3-1-2-16(12-17)13-20(32)7-5-19-6-9-24(33)31(19)10-11-37-27-30-22(15-38-27)26(34)35/h1-5,7-8,12,14-15,19-20,32H,6,9-11,13H2,(H,34,35)/b7-5+/t19-,20+/m0/s1

>  <InChI Key>
GITXCHGAXFCMKG-CNIPWFDFSA-N

