
 CHEMBL1819615

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.6774    0.5175   -0.6646 C   0  0  0  0  0
    2.1785    0.4566   -0.6126 C   0  0  0  0  0
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    4.7620   -1.9334   -1.6310 O   0  0  0  0  0
    6.0278   -2.3181   -1.0925 C   0  0  0  0  0
    6.5863   -3.5870   -1.7380 C   0  0  0  0  0
    5.6590   -4.7927   -1.5824 C   0  0  0  0  0
    6.2749   -5.9749   -2.2126 N   0  0  0  0  0
    7.6366   -6.1257   -1.8837 C   0  0  0  0  0
    8.3411   -7.3180   -2.1163 C   0  0  0  0  0
    9.6925   -7.4557   -1.7680 C   0  0  0  0  0
   10.3789   -6.3971   -1.1836 C   0  0  0  0  0
    9.7190   -5.1935   -0.9691 C   0  0  0  0  0
    8.3756   -5.0554   -1.3354 C   0  0  0  0  0
    7.8476   -3.8138   -1.0846 O   0  0  0  0  0
    5.4404   -7.1689   -2.2854 C   0  0  0  0  0
    2.3485    2.6800    0.6057 C   0  0  0  0  0
    1.5754    3.3614   -0.0591 O   0  0  0  0  0
    2.7485    2.9133    1.9065 N   0  0  0  0  0
    2.4670    4.0534    2.6893 C   0  0  0  0  0
    2.7296    3.9775    4.0613 C   0  0  0  0  0
    2.4690    5.0461    4.9126 C   0  0  0  0  0
    1.9631    6.2334    4.3876 C   0  0  0  0  0
    1.7247    6.3508    3.0096 C   0  0  0  0  0
    1.9764    5.2523    2.1671 C   0  0  0  0  0
    1.2463    7.6627    2.4303 C   0  0  0  0  0
    2.3595    8.6596    2.2122 C   0  0  0  0  0
    3.5457    8.4358    2.0387 O   0  0  0  0  0
    1.9038    9.9306    2.1831 O   0  0  0  0  0
    3.2314    2.8437    4.5778 F   0  0  0  0  0
    0.3305    1.4642   -1.0873 H   0  0  0  0  0
    0.2617    0.3885    0.3398 H   0  0  0  0  0
    0.2698   -0.2762   -1.3004 H   0  0  0  0  0
    4.9497    2.1512    0.4639 H   0  0  0  0  0
    6.0652    0.2181   -0.4718 H   0  0  0  0  0
    2.2680   -1.4615   -1.6206 H   0  0  0  0  0
    5.9389   -2.4658   -0.0074 H   0  0  0  0  0
    6.7746   -1.5346   -1.2676 H   0  0  0  0  0
    6.7695   -3.3944   -2.8043 H   0  0  0  0  0
    4.6954   -4.5882   -2.0634 H   0  0  0  0  0
    5.4707   -5.0059   -0.5221 H   0  0  0  0  0
    7.8583   -8.1710   -2.5809 H   0  0  0  0  0
   10.2069   -8.3940   -1.9570 H   0  0  0  0  0
   11.4238   -6.5026   -0.9057 H   0  0  0  0  0
   10.2459   -4.3538   -0.5250 H   0  0  0  0  0
    4.3986   -6.8978   -2.4897 H   0  0  0  0  0
    5.4627   -7.7272   -1.3428 H   0  0  0  0  0
    5.7530   -7.8244   -3.1050 H   0  0  0  0  0
    3.2247    2.1612    2.3963 H   0  0  0  0  0
    2.6655    4.9486    5.9753 H   0  0  0  0  0
    1.7679    7.0703    5.0552 H   0  0  0  0  0
    1.8126    5.3624    1.0981 H   0  0  0  0  0
    0.5070    8.0966    3.1145 H   0  0  0  0  0
    0.7436    7.4975    1.4705 H   0  0  0  0  0
    2.7110   10.4631    2.0195 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
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819615

>  <PubChem CID>
56675400

>  <Formula>
C26H25FN2O5

>  <Molecular Weight>
464.493000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <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)F

>  <InChI Std. ID>
InChI=1S/C26H25FN2O5/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>
VOARYSGSCSJFJB-IBGZPJMESA-N

