
 SCHEMBL3307086

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    5.2180   -1.9850    0.5921 O   0  0  0  0  0
    3.1887   -2.8712    0.0368 N   0  0  0  0  0
    3.5709   -4.2964    0.0942 C   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL3307086

>  <PubChem CID>
25161302

>  <Formula>
C22H22ClNO3

>  <Molecular Weight>
383.872000

>  <IUPAC Name>
5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1C=C(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)Cl)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1C=C(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22ClNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)

>  <InChI Key>
KVHVXSLWWFDHJQ-UHFFFAOYSA-N

