
 CHEMBL3775370

 45 49  0  0  0  0  0  0  0  0999 V2000
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   -1.4817    1.1919    0.9950 C   0  0  0  0  0
   -2.6468    1.6451    1.6329 C   0  0  0  0  0
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   -1.9254   -1.0345    1.8437 C   0  0  0  0  0
   -1.1271   -0.1568    1.1001 C   0  0  0  0  0
    0.0116   -0.6992    0.4116 N   0  0  0  0  0
    1.2961   -0.0985    0.7081 C   0  0  0  0  0
    1.5461    1.2733    0.9147 C   0  0  0  0  0
    0.6500    2.3086    0.9450 O   0  0  0  0  0
    2.8498    1.7007    1.2101 C   0  0  0  0  0
    3.8952    0.7900    1.2776 C   0  0  0  0  0
    3.6724   -0.5591    1.0654 C   0  0  0  0  0
    2.3789   -0.9982    0.7829 C   0  0  0  0  0
    5.1313    1.2202    1.5590 F   0  0  0  0  0
   -0.2321   -1.1687   -1.2309 S   0  0  0  0  0
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    0.9584   -1.8265   -1.7344 O   0  0  0  0  0
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   -2.8204   -2.1247   -1.2859 C   0  0  0  0  0
   -3.7800   -3.1254   -1.1431 C   0  0  0  0  0
   -3.3998   -4.4335   -0.8336 C   0  0  0  0  0
   -2.0483   -4.7465   -0.6703 C   0  0  0  0  0
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   -1.0545    3.1367    0.2301 H   0  0  0  0  0
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    2.2149   -2.0629    0.6282 H   0  0  0  0  0
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   -6.0162   -5.7921   -1.6549 H   0  0  0  0  0
   -6.1616   -5.4593    0.0744 H   0  0  0  0  0
   -5.4183   -1.8572   -1.5115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
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  5 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3775370

>  <PubChem CID>
127030225

>  <Formula>
C21H15FN2O5S

>  <Molecular Weight>
426.418000

>  <IUPAC Name>
6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)sulfonyl]-4H-1,4-benzoxazin-3-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2=CC=CC=C2N(C3=C(O1)C=C(C=C3)F)S(=O)(=O)C4=CC5=C(C=C4)OCC(=O)N5

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(C3=C(O1)C=C(C=C3)F)S(=O)(=O)C4=CC5=C(C=C4)OCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C21H15FN2O5S/c22-14-5-7-18-20(9-14)28-11-13-3-1-2-4-17(13)24(18)30(26,27)15-6-8-19-16(10-15)23-21(25)12-29-19/h1-10H,11-12H2,(H,23,25)

>  <InChI Key>
BKJYVCPUKCJUBJ-UHFFFAOYSA-N

