
 CHEMBL1813117

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.2500   -0.5451    2.6824 C   0  0  0  0  0
    2.6973   -0.3362    2.3675 C   0  0  0  0  0
    3.5670    0.6145    2.8815 C   0  0  0  0  0
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    3.4038   -1.1705    1.4986 N   0  0  0  0  0
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    1.6827   -2.4477    0.7323 O   0  0  0  0  0
    3.7265   -3.4991    0.4371 C   0  0  0  0  0
    4.8250   -3.9394    1.1830 C   0  0  0  0  0
    5.5961   -5.0056    0.7146 C   0  0  0  0  0
    5.2670   -5.6520   -0.4796 C   0  0  0  0  0
    4.1300   -5.2537   -1.1849 C   0  0  0  0  0
    3.3593   -4.1818   -0.7264 C   0  0  0  0  0
    6.1194   -6.6587   -0.8399 O   0  0  0  0  0
    5.9986   -7.1473   -2.1812 C   0  0  0  0  0
    7.0908   -8.1904   -2.4432 C   0  0  0  0  0
    7.1162   -8.5386   -3.9334 C   0  0  0  0  0
    8.1687   -9.5222   -4.2107 N   0  0  0  0  0
    8.1834  -10.5732   -3.2706 C   0  0  0  0  0
    8.8986  -11.7621   -3.4898 C   0  0  0  0  0
    8.9023  -12.8021   -2.5510 C   0  0  0  0  0
    8.1990  -12.6734   -1.3588 C   0  0  0  0  0
    7.5012  -11.4995   -1.0996 C   0  0  0  0  0
    7.5072  -10.4587   -2.0337 C   0  0  0  0  0
    6.7746   -9.3550   -1.6619 O   0  0  0  0  0
    8.3712   -9.8510   -5.6181 C   0  0  0  0  0
    5.7405   -0.9585    0.4514 C   0  0  0  0  0
    6.9586   -0.2810    0.5640 C   0  0  0  0  0
    7.1204    0.7228    1.5069 C   0  0  0  0  0
    6.0643    1.0978    2.3373 C   0  0  0  0  0
    8.6342    1.5328    1.6370 Cl  0  0  0  0  0
    3.2531    1.6733    3.8929 C   0  0  0  0  0
    2.8264    2.9594    3.2343 C   0  0  0  0  0
    3.5636    3.8476    2.8345 O   0  0  0  0  0
    1.4892    3.0638    3.0821 O   0  0  0  0  0
    0.6325   -0.3464    1.8003 H   0  0  0  0  0
    0.9089    0.1288    3.4733 H   0  0  0  0  0
    1.0669   -1.5656    3.0335 H   0  0  0  0  0
    5.1014   -3.4604    2.1193 H   0  0  0  0  0
    6.4658   -5.3327    1.2812 H   0  0  0  0  0
    3.8078   -5.7607   -2.0884 H   0  0  0  0  0
    2.4714   -3.8822   -1.2807 H   0  0  0  0  0
    6.1134   -6.3094   -2.8800 H   0  0  0  0  0
    5.0164   -7.6186   -2.3076 H   0  0  0  0  0
    8.0617   -7.8056   -2.1022 H   0  0  0  0  0
    7.3084   -7.6315   -4.5193 H   0  0  0  0  0
    6.1467   -8.9454   -4.2515 H   0  0  0  0  0
    9.4760  -11.9068   -4.3971 H   0  0  0  0  0
    9.4609  -13.7116   -2.7562 H   0  0  0  0  0
    8.2004  -13.4792   -0.6303 H   0  0  0  0  0
    6.9570  -11.3827   -0.1664 H   0  0  0  0  0
    8.2583   -8.9552   -6.2397 H   0  0  0  0  0
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    9.3837  -10.2248   -5.8005 H   0  0  0  0  0
    5.6332   -1.7183   -0.3173 H   0  0  0  0  0
    7.7780   -0.5458   -0.0995 H   0  0  0  0  0
    6.1895    1.9171    3.0400 H   0  0  0  0  0
    4.1285    1.8912    4.5159 H   0  0  0  0  0
    2.4747    1.3491    4.5919 H   0  0  0  0  0
    1.3718    3.9080    2.5982 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5 28  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
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
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 15 16  1  0  0  0
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 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813117

>  <PubChem CID>
10185612

>  <Formula>
C28H25ClN2O5

>  <Molecular Weight>
504.967000

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

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C28H25ClN2O5/c1-17-22(14-27(32)33)23-13-19(29)9-12-24(23)31(17)28(34)18-7-10-20(11-8-18)35-16-21-15-30(2)25-5-3-4-6-26(25)36-21/h3-13,21H,14-16H2,1-2H3,(H,32,33)/t21-/m0/s1

>  <InChI Key>
FGWQXWPDBISCQU-NRFANRHFSA-N

