
 CHEMBL1813281

 67 71  0  0  0  0  0  0  0  0999 V2000
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    8.7941    5.1413    2.4628 N   0  0  0  0  0
    9.2333    5.6222    1.2070 C   0  0  0  0  0
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    1.8485   -1.0161    2.5134 H   0  0  0  0  0
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    2.3834   -8.1278   -0.2347 H   0  0  0  0  0
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   -0.2230   -4.3725   -0.2516 H   0  0  0  0  0
    0.1489   -5.3017   -1.7110 H   0  0  0  0  0
    6.8558   -1.3260   -1.7868 H   0  0  0  0  0
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    6.1608    0.0168   -2.7301 H   0  0  0  0  0
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    5.2764    3.5375    0.8855 H   0  0  0  0  0
    8.2513    2.8372    1.0960 H   0  0  0  0  0
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   10.2423    3.6092    2.7113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813281

>  <PubChem CID>
56681898

>  <Formula>
C30H29FN2O5

>  <Molecular Weight>
516.569000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1C(=O)N2C(=C(C3=C2C=CC(=C3)F)CC(=O)O)C)C)OCC4CN(C5=CC=CC=C5O4)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1C(=O)N2C(=C(C3=C2C=CC(=C3)F)CC(=O)O)C)C)OC[C@@H]4CN(C5=CC=CC=C5O4)C

>  <InChI Std. ID>
InChI=1S/C30H29FN2O5/c1-17-12-28(37-16-21-15-32(4)26-7-5-6-8-27(26)38-21)18(2)11-22(17)30(36)33-19(3)23(14-29(34)35)24-13-20(31)9-10-25(24)33/h5-13,21H,14-16H2,1-4H3,(H,34,35)/t21-/m0/s1

>  <InChI Key>
WADCAGDHUSSNBY-NRFANRHFSA-N

