
 CHEMBL1813115

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.7031   -0.4297    2.0466 C   0  0  0  0  0
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    3.0881   -1.2370    1.7515 N   0  0  0  0  0
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    6.1167   -9.3432    1.3143 C   0  0  0  0  0
    6.4004  -10.7812    1.3922 N   0  0  0  0  0
    7.7367  -11.0528    1.7377 C   0  0  0  0  0
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    8.4924   -8.7699    1.2030 O   0  0  0  0  0
    5.3391  -11.6108    1.9501 C   0  0  0  0  0
    2.1781    1.3409    4.2862 C   0  0  0  0  0
    3.0003    2.5856    4.5185 C   0  0  0  0  0
    3.4633    3.3407    3.6795 O   0  0  0  0  0
    3.1819    2.8468    5.8325 O   0  0  0  0  0
    0.5197    0.0599    1.0856 H   0  0  0  0  0
    0.1075    0.0884    2.8037 H   0  0  0  0  0
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    3.9054   -3.8734    2.6351 H   0  0  0  0  0
    5.1621   -5.9291    2.2255 H   0  0  0  0  0
    4.5518   -5.4845   -2.0156 H   0  0  0  0  0
    3.2681   -3.4046   -1.6114 H   0  0  0  0  0
    6.9944   -6.6737    1.3920 H   0  0  0  0  0
    7.7080   -6.6654   -0.2097 H   0  0  0  0  0
    7.3143   -9.0733   -0.4731 H   0  0  0  0  0
    5.1515   -9.1967    0.8165 H   0  0  0  0  0
    6.0382   -8.9329    2.3300 H   0  0  0  0  0
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    9.7734  -13.5786    2.8398 H   0  0  0  0  0
   11.4704  -11.7722    2.7101 H   0  0  0  0  0
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    1.9844    0.8442    5.2446 H   0  0  0  0  0
    1.2108    1.6859    3.9035 H   0  0  0  0  0
    3.7133    3.6707    5.8333 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
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 11 12  2  0  0  0
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 31 58  1  0  0  0
 32 33  1  0  0  0
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 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813115

>  <PubChem CID>
10116116

>  <Formula>
C28H26N2O5

>  <Molecular Weight>
470.525000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C28H26N2O5/c1-18-23(15-27(31)32)22-7-3-4-8-24(22)30(18)28(33)19-11-13-20(14-12-19)34-17-21-16-29(2)25-9-5-6-10-26(25)35-21/h3-14,21H,15-17H2,1-2H3,(H,31,32)/t21-/m0/s1

>  <InChI Key>
FAFWNGSTCOBJKT-NRFANRHFSA-N

