
 CHEMBL1813122

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.0031    0.0233    2.3597 C   0  0  0  0  0
    1.7105   -0.2672    0.9237 C   0  0  0  0  0
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    3.6872   -1.7838    0.5966 C   0  0  0  0  0
    4.2804   -1.3716    1.5911 O   0  0  0  0  0
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    5.7213   -6.5098   -1.7345 O   0  0  0  0  0
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    4.7325   -9.6156   -3.6098 C   0  0  0  0  0
    5.4917  -10.7165   -4.2194 N   0  0  0  0  0
    6.4854  -11.2165   -3.3443 C   0  0  0  0  0
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    6.8397  -10.5502   -2.1515 C   0  0  0  0  0
    6.2975   -9.3472   -1.7622 O   0  0  0  0  0
    5.9585  -10.5014   -5.5889 C   0  0  0  0  0
    1.9798   -3.8335   -0.3764 F   0  0  0  0  0
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   -1.9626   -1.2963    0.7513 O   0  0  0  0  0
   -3.0092    0.6360    0.4135 O   0  0  0  0  0
    2.0757   -0.9034    2.9380 H   0  0  0  0  0
    1.2185    0.6308    2.8193 H   0  0  0  0  0
    2.9368    0.5858    2.4568 H   0  0  0  0  0
   -0.9046    0.1196   -2.3645 H   0  0  0  0  0
    0.0614   -0.7243   -4.4749 H   0  0  0  0  0
    2.3512   -1.6502   -4.5167 H   0  0  0  0  0
    3.6801   -1.8157   -2.4487 H   0  0  0  0  0
    3.0244   -5.8722   -1.4466 H   0  0  0  0  0
    7.1004   -4.6651   -0.6794 H   0  0  0  0  0
    6.2706   -2.5684    0.3504 H   0  0  0  0  0
    4.2314   -7.0537   -3.0635 H   0  0  0  0  0
    4.1935   -7.8853   -1.4652 H   0  0  0  0  0
    6.4438   -8.2537   -3.5043 H   0  0  0  0  0
    4.1624   -9.0797   -4.3784 H   0  0  0  0  0
    3.9989  -10.0536   -2.9196 H   0  0  0  0  0
    6.8532  -13.0024   -4.5081 H   0  0  0  0  0
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   -0.5429    1.1706    1.6348 H   0  0  0  0  0
   -3.7205   -0.0384    0.4379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 33 34  1  0  0  0
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 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813122

>  <PubChem CID>
56681885

>  <Formula>
C28H25FN2O5

>  <Molecular Weight>
488.515000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1C(=O)C3=C(C=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C)F)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1C(=O)C3=C(C=C(C=C3)OC[C@@H]4CN(C5=CC=CC=C5O4)C)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25FN2O5/c1-17-22(14-27(32)33)20-7-3-4-8-24(20)31(17)28(34)21-12-11-18(13-23(21)29)35-16-19-15-30(2)25-9-5-6-10-26(25)36-19/h3-13,19H,14-16H2,1-2H3,(H,32,33)/t19-/m0/s1

>  <InChI Key>
ISOIWEXRGUWTEX-IBGZPJMESA-N

