
 SCHEMBL3500353

 62 66  0  0  0  0  0  0  0  0999 V2000
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    8.3292   12.2369   -3.2467 S   0  0  0  0  0
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    4.8068   -5.4867   -5.3664 H   0  0  0  0  0
    1.0524   -3.5145   -6.0677 H   0  0  0  0  0
    1.7927   -1.6015   -4.7348 H   0  0  0  0  0
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    8.3032    8.7941   -2.1688 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL3500353

>  <PubChem CID>
68667491

>  <Formula>
C30H24ClNO5S

>  <Molecular Weight>
546.034000

>  <IUPAC Name>
(2S)-2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-[4-(thiophen-3-ylmethoxy)phenyl]propanoic acid

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC2=C1C=CC(=C2)C3=CC=C(C=C3)Cl)C(=O)NC(CC4=CC=C(C=C4)OCC5=CSC=C5)C(=O)O

>  <Isomeric SMILES>
CC1=C(OC2=C1C=CC(=C2)C3=CC=C(C=C3)Cl)C(=O)N[C@@H](CC4=CC=C(C=C4)OCC5=CSC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H24ClNO5S/c1-18-25-11-6-22(21-4-7-23(31)8-5-21)15-27(25)37-28(18)29(33)32-26(30(34)35)14-19-2-9-24(10-3-19)36-16-20-12-13-38-17-20/h2-13,15,17,26H,14,16H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1

>  <InChI Key>
UHFXHAMVFWEJNB-SANMLTNESA-N

