
 CHEMBL1813276

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.8212   -2.0841    2.4383 C   0  0  0  0  0
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    0.0743   -1.1393    3.9968 C   0  0  0  0  0
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    4.3661    0.3771    5.3732 O   0  0  0  0  0
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    4.0204   -7.7025   -2.2451 H   0  0  0  0  0
    3.2788   -9.4810   -0.5652 H   0  0  0  0  0
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    1.7841  -11.3673   -4.6470 H   0  0  0  0  0
    2.8093  -11.5744   -6.8774 H   0  0  0  0  0
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    2.3759   -2.1629    5.7977 H   0  0  0  0  0
    2.6213    1.1678    6.4721 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  6  1  0  0  0
  2  3  2  0  0  0
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  3 34  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5 29  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813276

>  <PubChem CID>
53358922

>  <Formula>
C28H24ClFN2O5

>  <Molecular Weight>
522.957000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1C(=O)C3=C(C=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C)Cl)C=CC(=C2)F)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1C(=O)C3=C(C=C(C=C3)OC[C@@H]4CN(C5=CC=CC=C5O4)C)Cl)C=CC(=C2)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H24ClFN2O5/c1-16-21(13-27(33)34)22-11-17(30)7-10-24(22)32(16)28(35)20-9-8-18(12-23(20)29)36-15-19-14-31(2)25-5-3-4-6-26(25)37-19/h3-12,19H,13-15H2,1-2H3,(H,33,34)/t19-/m0/s1

>  <InChI Key>
ZTQFWIHDGMZBBP-IBGZPJMESA-N

