
 CHEMBL1813278

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.6054    0.6461    1.4546 C   0  0  0  0  0
    2.8959    0.3376    0.7472 C   0  0  0  0  0
    3.5311    1.3070   -0.0470 C   0  0  0  0  0
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    5.2058   -2.6303    0.2056 C   0  0  0  0  0
    6.4343   -2.7065    0.2020 O   0  0  0  0  0
    4.4654   -3.8423    0.3006 N   0  0  0  0  0
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    5.4890   -8.6499    0.1669 O   0  0  0  0  0
    3.3067   -8.9164   -0.2095 O   0  0  0  0  0
    6.3056   -5.1843    1.4249 C   0  0  0  0  0
    2.8942    2.5142   -0.1681 O   0  0  0  0  0
    3.7551    3.6607   -0.1958 C   0  0  0  0  0
    2.9001    4.9306   -0.0971 C   0  0  0  0  0
    3.7795    6.1649   -0.3110 C   0  0  0  0  0
    2.9509    7.3752   -0.3025 N   0  0  0  0  0
    2.0191    7.3830    0.7549 C   0  0  0  0  0
    1.3234    8.5446    1.1285 C   0  0  0  0  0
    0.3971    8.5406    2.1790 C   0  0  0  0  0
    0.1337    7.3672    2.8773 C   0  0  0  0  0
    0.7902    6.1943    2.5194 C   0  0  0  0  0
    1.7073    6.1977    1.4638 C   0  0  0  0  0
    2.2959    4.9775    1.2074 O   0  0  0  0  0
    3.6295    8.6193   -0.6473 C   0  0  0  0  0
    1.7152    1.5349    2.0836 H   0  0  0  0  0
    1.2971   -0.1809    2.1035 H   0  0  0  0  0
    0.8080    0.8120    0.7230 H   0  0  0  0  0
    5.2104    1.7137   -1.3641 H   0  0  0  0  0
    6.1732   -0.5283   -1.1685 H   0  0  0  0  0
    2.9855   -1.6822    1.4958 H   0  0  0  0  0
    2.6121   -2.3201   -1.3772 H   0  0  0  0  0
    0.3200   -3.1297   -1.8085 H   0  0  0  0  0
    1.1104   -6.7588    0.3030 H   0  0  0  0  0
    2.9142   -7.6191    1.8561 H   0  0  0  0  0
    4.5755   -7.4078    2.3328 H   0  0  0  0  0
    3.7398   -9.4967   -0.8704 H   0  0  0  0  0
    7.0318   -5.2288    0.6072 H   0  0  0  0  0
    6.4103   -6.1059    2.0050 H   0  0  0  0  0
    6.5628   -4.3596    2.0968 H   0  0  0  0  0
    4.3060    3.6794   -1.1424 H   0  0  0  0  0
    4.4546    3.6128    0.6484 H   0  0  0  0  0
    2.0925    4.8798   -0.8408 H   0  0  0  0  0
    4.2968    6.0889   -1.2748 H   0  0  0  0  0
    4.5413    6.2398    0.4768 H   0  0  0  0  0
    1.4818    9.4825    0.6061 H   0  0  0  0  0
   -0.1199    9.4590    2.4456 H   0  0  0  0  0
   -0.5854    7.3637    3.6914 H   0  0  0  0  0
    0.5836    5.2700    3.0517 H   0  0  0  0  0
    4.3736    8.4442   -1.4327 H   0  0  0  0  0
    4.1513    9.0416    0.2187 H   0  0  0  0  0
    2.9282    9.3577   -1.0488 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 43  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
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 20 21  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
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 28 57  1  0  0  0
 29 30  1  0  0  0
 29 37  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
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 35 36  1  0  0  0
 37 62  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813278

>  <PubChem CID>
56668353

>  <Formula>
C29H27FN2O5

>  <Molecular Weight>
502.542000

>  <IUPAC Name>
2-[5-fluoro-2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)F)CC(=O)O)C)OCC4CN(C5=CC=CC=C5O4)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)F)CC(=O)O)C)OC[C@@H]4CN(C5=CC=CC=C5O4)C

>  <InChI Std. ID>
InChI=1S/C29H27FN2O5/c1-17-12-19(8-11-26(17)36-16-21-15-31(3)25-6-4-5-7-27(25)37-21)29(35)32-18(2)22(14-28(33)34)23-13-20(30)9-10-24(23)32/h4-13,21H,14-16H2,1-3H3,(H,33,34)/t21-/m0/s1

>  <InChI Key>
CWWPWPJCOKXXSE-NRFANRHFSA-N

