
 CHEMBL1915673

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.1290    1.1545   -1.7784 C   0  0  0  0  0
    1.1874    0.4510   -1.5809 C   0  0  0  0  0
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    5.8895   -2.4092   -3.0179 O   0  0  0  0  0
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    1.3413    8.6086    0.5900 O   0  0  0  0  0
    0.0222    8.8445    1.0935 C   0  0  0  0  0
   -0.2114   10.3594    1.1587 C   0  0  0  0  0
   -1.5400   10.6660    1.8537 C   0  0  0  0  0
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   -0.2391   10.8691   -0.1866 O   0  0  0  0  0
   -2.8885   12.5600    2.7275 C   0  0  0  0  0
    3.7047    8.3949   -0.7607 C   0  0  0  0  0
    4.8622    5.6960   -1.1639 C   0  0  0  0  0
   -0.0153    2.0018   -2.4613 H   0  0  0  0  0
   -0.5162    1.5045   -0.8158 H   0  0  0  0  0
   -0.8812    0.4889   -2.2154 H   0  0  0  0  0
    4.4218    0.8523   -0.5637 H   0  0  0  0  0
    2.4095   -2.7222   -1.8431 H   0  0  0  0  0
    0.3554   -1.4602   -2.1841 H   0  0  0  0  0
    4.8170   -2.2359    0.0286 H   0  0  0  0  0
    5.7179   -1.0854   -0.9411 H   0  0  0  0  0
    5.9656   -3.1936   -3.6009 H   0  0  0  0  0
    1.3954    2.9500   -1.0804 H   0  0  0  0  0
    0.0933    6.2826    1.3485 H   0  0  0  0  0
    0.9848    4.0609    0.9661 H   0  0  0  0  0
   -0.0623    8.4210    2.1010 H   0  0  0  0  0
   -0.7114    8.3838    0.4207 H   0  0  0  0  0
    0.6326   10.8308    1.6820 H   0  0  0  0  0
   -1.5504   10.2125    2.8518 H   0  0  0  0  0
   -2.3808   10.2492    1.2830 H   0  0  0  0  0
   -2.1938   14.7361    1.3982 H   0  0  0  0  0
   -1.5772   15.9107   -0.6501 H   0  0  0  0  0
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    4.3144    8.7978    0.0535 H   0  0  0  0  0
    3.0022    9.1664   -1.0955 H   0  0  0  0  0
    5.3831    4.7761   -0.8973 H   0  0  0  0  0
    5.5497    6.4975   -0.8721 H   0  0  0  0  0
    4.7260    5.7161   -2.2493 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  4 39  1  0  0  0
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  5  8  1  0  0  0
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  6 40  1  0  0  0
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  8  9  1  0  0  0
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  8 43  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1915673

>  <PubChem CID>
11294449

>  <Formula>
C28H30N2O5

>  <Molecular Weight>
474.557000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C(=C(C=C2)OCC3CN(C4=CC=CC=C4O3)C)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C(=C(C=C2)OC[C@@H]3CN(C4=CC=CC=C4O3)C)C)C

>  <InChI Std. ID>
InChI=1S/C28H30N2O5/c1-17-9-10-20(14-27(31)32)13-23(17)29-28(33)22-11-12-25(19(3)18(22)2)34-16-21-15-30(4)24-7-5-6-8-26(24)35-21/h5-13,21H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t21-/m0/s1

>  <InChI Key>
NCSFMOQPIRSCAX-NRFANRHFSA-N

