
 SCHEMBL3301687

 52 54  0  0  0  0  0  0  0  0999 V2000
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    6.3874    1.0314   -0.3051 C   0  0  0  0  0
    6.6592    1.2595    1.1819 C   0  0  0  0  0
    7.4193    0.0504   -0.8631 C   0  0  0  0  0
    2.9324   -1.2053    0.3088 C   0  0  0  0  0
    2.4079   -1.7875    1.2542 O   0  0  0  0  0
    3.4653   -1.8703   -0.7799 N   0  0  0  0  0
    3.5189   -3.3564   -0.8135 C   0  0  0  0  0
    2.1734   -4.0193   -0.3836 C   0  0  0  0  0
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    5.5320    3.7000   -0.0050 H   0  0  0  0  0
    4.2252    4.5212   -0.8396 H   0  0  0  0  0
    2.3545    4.1160    0.3421 H   0  0  0  0  0
    0.5801    2.6295    1.1523 H   0  0  0  0  0
    0.8949    0.1864    1.0936 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL3301687

>  <PubChem CID>
59314164

>  <Formula>
C22H23NO6

>  <Molecular Weight>
397.427000

>  <IUPAC Name>
2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2,5-dicarboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)C(=O)O)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H23NO6/c1-12(2)29-18-13(3)5-4-6-17(18)19(24)23-22(21(27)28)10-15-8-7-14(20(25)26)9-16(15)11-22/h4-9,12H,10-11H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)

>  <InChI Key>
NHTKSQOXJVOMKE-UHFFFAOYSA-N

