
 CHEMBL1819614

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.7908   -0.3750   -4.3523 C   0  0  0  0  0
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    0.0448    1.8366   -1.7049 N   0  0  0  0  0
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   -6.0381    4.2243   -0.5625 O   0  0  0  0  0
    0.2540    4.0148   -4.0014 Cl  0  0  0  0  0
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    8.8086   -1.9675   -1.2356 H   0  0  0  0  0
    7.2210   -3.8502   -0.5662 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819614

>  <PubChem CID>
56675399

>  <Formula>
C26H25ClN2O5

>  <Molecular Weight>
480.945000

>  <IUPAC Name>
2-[4-chloro-3-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2CN(C3=CC=CC=C3O2)C)C(=O)NC4=C(C=CC(=C4)CC(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)NC4=C(C=CC(=C4)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O5/c1-16-11-18(33-15-19-14-29(2)23-5-3-4-6-24(23)34-19)8-9-20(16)26(32)28-22-12-17(13-25(30)31)7-10-21(22)27/h3-12,19H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t19-/m0/s1

>  <InChI Key>
JQMYGQPTFIVYCP-IBGZPJMESA-N

