
 CHEMBL245873

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL245873

>  <PubChem CID>
23661589

>  <Formula>
C22H23ClN2O3S

>  <Molecular Weight>
430.947000

>  <IUPAC Name>
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CNC1=CC=CC(=C1)C2=C(C=CS2)C(=O)O)NCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
C[C@H](CNC1=CC=CC(=C1)C2=C(C=CS2)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O3S/c1-14(24-13-20(26)15-4-2-6-17(23)10-15)12-25-18-7-3-5-16(11-18)21-19(22(27)28)8-9-29-21/h2-11,14,20,24-26H,12-13H2,1H3,(H,27,28)/t14-,20+/m1/s1

>  <InChI Key>
BHSXWAJCDNDMAX-VLIAUNLRSA-N

