
 CHEMBL1915672

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0770   -0.2547    0.9822 C   0  0  0  0  0
    2.4124   -0.2499    0.2946 C   0  0  0  0  0
    3.0089    0.9661   -0.0635 C   0  0  0  0  0
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    2.6270   -2.7057    0.6147 C   0  0  0  0  0
    1.7084   -3.2847    0.0376 O   0  0  0  0  0
    3.2177   -3.2711    1.7244 N   0  0  0  0  0
    4.1962   -2.8182    2.6356 C   0  0  0  0  0
    4.6485   -1.5038    2.7469 C   0  0  0  0  0
    5.6406   -1.1568    3.6691 C   0  0  0  0  0
    6.1812   -2.1203    4.5120 C   0  0  0  0  0
    5.7200   -3.4375    4.4517 C   0  0  0  0  0
    4.7312   -3.7759    3.5099 C   0  0  0  0  0
    6.3124   -4.4862    5.3551 C   0  0  0  0  0
    7.4912   -5.1831    4.7290 C   0  0  0  0  0
    7.4463   -6.1514    3.9879 O   0  0  0  0  0
    8.6688   -4.6056    5.0327 O   0  0  0  0  0
    5.0821   -2.6906   -0.9977 C   0  0  0  0  0
    4.7560    2.2698   -0.8510 O   0  0  0  0  0
    6.0762    2.4422   -1.3786 C   0  0  0  0  0
    6.0409    2.5048   -2.9066 C   0  0  0  0  0
    7.4577    2.5695   -3.4787 C   0  0  0  0  0
    7.3986    2.5506   -4.9467 N   0  0  0  0  0
    6.3964    3.3989   -5.4628 C   0  0  0  0  0
    6.3125    3.7148   -6.8278 C   0  0  0  0  0
    5.3086    4.5560   -7.3268 C   0  0  0  0  0
    4.3561    5.0997   -6.4710 C   0  0  0  0  0
    4.3971    4.7890   -5.1175 C   0  0  0  0  0
    5.3884    3.9346   -4.6271 C   0  0  0  0  0
    5.3152    3.6904   -3.2749 O   0  0  0  0  0
    8.6810    2.4965   -5.6391 C   0  0  0  0  0
    1.1780   -0.6155    2.0105 H   0  0  0  0  0
    0.3689   -0.8884    0.4387 H   0  0  0  0  0
    0.6450    0.7511    1.0219 H   0  0  0  0  0
    2.5040    1.9059    0.1542 H   0  0  0  0  0
    5.8701   -0.1866   -1.5106 H   0  0  0  0  0
    2.8658   -4.2092    1.8764 H   0  0  0  0  0
    4.2448   -0.6948    2.1566 H   0  0  0  0  0
    5.9832   -0.1264    3.7281 H   0  0  0  0  0
    6.9589   -1.8353    5.2179 H   0  0  0  0  0
    4.3959   -4.8102    3.4509 H   0  0  0  0  0
    5.5617   -5.2429    5.6137 H   0  0  0  0  0
    6.6175   -4.0458    6.3127 H   0  0  0  0  0
    9.3257   -5.1298    4.5262 H   0  0  0  0  0
    4.3878   -3.4838   -1.2935 H   0  0  0  0  0
    5.6762   -3.0275   -0.1434 H   0  0  0  0  0
    5.7566   -2.5347   -1.8468 H   0  0  0  0  0
    6.7709    1.6867   -0.9948 H   0  0  0  0  0
    6.4268    3.4046   -0.9859 H   0  0  0  0  0
    5.4941    1.6381   -3.3015 H   0  0  0  0  0
    8.0383    1.7070   -3.1302 H   0  0  0  0  0
    7.9712    3.4816   -3.1459 H   0  0  0  0  0
    7.0205    3.3031   -7.5396 H   0  0  0  0  0
    5.2718    4.7800   -8.3899 H   0  0  0  0  0
    3.5778    5.7519   -6.8571 H   0  0  0  0  0
    3.6507    5.1942   -4.4398 H   0  0  0  0  0
    9.3885    1.8686   -5.0856 H   0  0  0  0  0
    9.1243    3.4940   -5.7348 H   0  0  0  0  0
    8.5800    2.0442   -6.6308 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
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 15 16  2  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 58  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915672

>  <PubChem CID>
11328662

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

>  <IUPAC Name>
2-[3-[[2,6-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=CC(=CC(=C1C(=O)NC2=CC=CC(=C2)CC(=O)O)C)OCC3CN(C4=CC=CC=C4O3)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C(=O)NC2=CC=CC(=C2)CC(=O)O)C)OC[C@@H]3CN(C4=CC=CC=C4O3)C

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-17-11-21(33-16-22-15-29(3)23-9-4-5-10-24(23)34-22)12-18(2)26(17)27(32)28-20-8-6-7-19(13-20)14-25(30)31/h4-13,22H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t22-/m0/s1

>  <InChI Key>
BTRINOSIFKLWFT-QFIPXVFZSA-N

