
 CHEMBL185251

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.5246   -1.0097    2.1969 C   0  0  0  0  0
    1.9381   -0.5354    2.2214 C   0  0  0  0  0
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    6.1913    1.2349    2.6715 C   0  0  0  0  0
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    4.1434   -0.4041    1.7249 C   0  0  0  0  0
    2.9530   -1.0950    1.4429 N   0  0  0  0  0
    2.7771   -2.1692    0.5306 C   0  0  0  0  0
    1.6691   -2.2882    0.0049 O   0  0  0  0  0
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    4.5930   -4.8872   -1.3513 C   0  0  0  0  0
    3.7133   -3.8475   -1.0445 C   0  0  0  0  0
    6.3596   -6.3205   -0.8346 O   0  0  0  0  0
    7.6447   -6.3895   -0.2147 C   0  0  0  0  0
    8.5315   -7.3710   -0.9833 C   0  0  0  0  0
    8.0231   -8.8084   -0.8367 C   0  0  0  0  0
    8.8695   -9.7163   -1.6259 N   0  0  0  0  0
   10.2439   -9.4464   -1.4993 C   0  0  0  0  0
   10.7013   -8.2311   -0.9317 C   0  0  0  0  0
    9.8605   -7.2523   -0.4515 O   0  0  0  0  0
   12.0615   -7.9512   -0.7876 C   0  0  0  0  0
   12.9934   -8.8660   -1.2470 C   0  0  0  0  0
   12.5898  -10.0519   -1.8420 C   0  0  0  0  0
   11.2253  -10.3361   -1.9692 C   0  0  0  0  0
   14.3001   -8.5988   -1.1246 F   0  0  0  0  0
    8.4253  -11.1044   -1.6947 C   0  0  0  0  0
    4.6653    2.4532    4.2567 C   0  0  0  0  0
    4.3384    3.7937    3.6444 C   0  0  0  0  0
    3.8015    4.0231    2.5739 O   0  0  0  0  0
    4.6682    4.8194    4.4593 O   0  0  0  0  0
    0.0263   -0.6985    1.2738 H   0  0  0  0  0
   -0.0377   -0.5881    3.0370 H   0  0  0  0  0
    0.4704   -2.0994    2.2889 H   0  0  0  0  0
    1.9368    1.0444    3.7294 H   0  0  0  0  0
    7.0053    1.8652    3.0260 H   0  0  0  0  0
    7.4425    0.2634    1.2249 H   0  0  0  0  0
    5.6456   -1.1468    0.3174 H   0  0  0  0  0
    4.7677   -3.2030    2.1345 H   0  0  0  0  0
    6.3324   -4.9805    1.5772 H   0  0  0  0  0
    4.5198   -5.3884   -2.3137 H   0  0  0  0  0
    2.9557   -3.5556   -1.7712 H   0  0  0  0  0
    7.5487   -6.7214    0.8268 H   0  0  0  0  0
    8.1250   -5.4018   -0.2169 H   0  0  0  0  0
    8.5463   -7.0830   -2.0442 H   0  0  0  0  0
    6.9876   -8.8816   -1.1885 H   0  0  0  0  0
    8.0466   -9.1206    0.2160 H   0  0  0  0  0
   12.3919   -7.0231   -0.3347 H   0  0  0  0  0
   13.3357  -10.7497   -2.2086 H   0  0  0  0  0
   10.9493  -11.2672   -2.4541 H   0  0  0  0  0
    7.3309  -11.1578   -1.7125 H   0  0  0  0  0
    8.7733  -11.6761   -0.8272 H   0  0  0  0  0
    8.7718  -11.5877   -2.6138 H   0  0  0  0  0
    5.5617    2.5515    4.8807 H   0  0  0  0  0
    3.8400    2.1724    4.9200 H   0  0  0  0  0
    4.3945    5.6106    3.9479 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 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
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 32 58  1  0  0  0
 33 34  1  0  0  0
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 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>
CHEMBL185251

>  <PubChem CID>
10206535

>  <Formula>
C28H25FN2O5

>  <Molecular Weight>
488.515000

>  <IUPAC Name>
2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4CN(C5=C(O4)C=C(C=C5)F)C)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OC[C@@H]4CN(C5=C(O4)C=C(C=C5)F)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25FN2O5/c1-17-12-23-19(13-27(32)33)4-3-5-24(23)31(17)28(34)18-6-9-21(10-7-18)35-16-22-15-30(2)25-11-8-20(29)14-26(25)36-22/h3-12,14,22H,13,15-16H2,1-2H3,(H,32,33)/t22-/m0/s1

>  <InChI Key>
OOSKJUCSXNQQLG-QFIPXVFZSA-N

