
 CHEMBL1915670

 62 65  0  0  0  0  0  0  0  0999 V2000
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    5.4291    8.9679    4.1974 O   0  0  0  0  0
    6.8784    7.3313    3.7439 O   0  0  0  0  0
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    0.1294    0.9918    0.6264 H   0  0  0  0  0
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    4.2794   -5.6748   -0.3981 H   0  0  0  0  0
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    5.3040   -5.3543    2.4930 H   0  0  0  0  0
    5.3604   -9.7919    2.0414 H   0  0  0  0  0
    7.2974  -10.8109    0.9659 H   0  0  0  0  0
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    5.3255    5.8446    4.9923 H   0  0  0  0  0
    4.0790    7.0160    5.3494 H   0  0  0  0  0
    7.3501    8.1515    3.4825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 22  1  0  0  0
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  4 38  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6  9  1  0  0  0
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  9 10  1  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915670

>  <PubChem CID>
11178659

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OCC2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-17-18(2)24(33-16-21-15-29(3)23-9-4-5-10-25(23)34-21)12-11-22(17)27(32)28-20-8-6-7-19(13-20)14-26(30)31/h4-13,21H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
HSPRFDKYYWATOH-NRFANRHFSA-N

