
 CHEMBL3775473

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.9490    1.5949   -1.0286 C   0  0  0  0  0
    4.0826    1.1825   -2.2271 C   0  0  0  0  0
    3.1128    0.0891   -1.8257 C   0  0  0  0  0
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    2.6155   -2.1467   -1.0002 C   0  0  0  0  0
    3.5455   -1.1803   -1.4072 C   0  0  0  0  0
    3.1914   -3.7564   -0.4818 S   0  0  0  0  0
    2.1081   -4.6844   -0.7501 O   0  0  0  0  0
    4.4852   -3.9617   -1.1025 O   0  0  0  0  0
    3.3499   -3.5933    1.2328 N   0  0  0  0  0
    3.9977   -2.4052    1.7164 C   0  0  0  0  0
    5.3700   -2.1836    1.5765 C   0  0  0  0  0
    5.9414   -0.9755    1.9648 C   0  0  0  0  0
    5.1324   -0.0028    2.5392 C   0  0  0  0  0
    3.7682   -0.2135    2.7168 C   0  0  0  0  0
    3.1972   -1.4174    2.3010 C   0  0  0  0  0
    5.6723    1.1613    2.9209 F   0  0  0  0  0
    6.1657   -3.1178    0.9833 O   0  0  0  0  0
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    5.4152   -6.4150    2.6708 C   0  0  0  0  0
    4.3982   -7.3100    3.0026 C   0  0  0  0  0
    3.0748   -6.9704    2.7576 C   0  0  0  0  0
    2.7743   -5.7348    2.1871 C   0  0  0  0  0
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    1.2968    1.5888   -2.2732 N   0  0  0  0  0
    2.1164    2.5915   -2.6845 C   0  0  0  0  0
    1.5495    4.0612   -3.2006 S   0  0  0  0  0
    3.4492    2.4058   -2.6881 O   0  0  0  0  0
    4.9773    0.7289   -3.3888 C   0  0  0  0  0
    4.3241    1.9413   -0.1965 H   0  0  0  0  0
    5.6065    2.4320   -1.2911 H   0  0  0  0  0
    5.5744    0.7731   -0.6657 H   0  0  0  0  0
   -0.2546   -0.4207   -1.5111 H   0  0  0  0  0
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    2.1293   -1.5793    2.4238 H   0  0  0  0  0
    6.7685   -3.9561    2.7753 H   0  0  0  0  0
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    6.4466   -6.7049    2.8687 H   0  0  0  0  0
    4.6419   -8.2726    3.4454 H   0  0  0  0  0
    2.2763   -7.6662    3.0012 H   0  0  0  0  0
    1.7342   -5.4862    1.9863 H   0  0  0  0  0
    0.3036    1.7829   -2.3060 H   0  0  0  0  0
    4.3713    0.4530   -4.2602 H   0  0  0  0  0
    5.6051   -0.1287   -3.1261 H   0  0  0  0  0
    5.6355    1.5433   -3.7142 H   0  0  0  0  0
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  7  9  1  0  0  0
  8 38  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3775473

>  <PubChem CID>
127029884

>  <Formula>
C23H19FN2O4S2

>  <Molecular Weight>
470.533000

>  <IUPAC Name>
6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)sulfonyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C2=C(C=CC(=C2)S(=O)(=O)N3C4=C(C=C(C=C4)F)OCC5=CC=CC=C53)NC(=S)O1)C

>  <Isomeric SMILES>
CC1(C2=C(C=CC(=C2)S(=O)(=O)N3C4=C(C=C(C=C4)F)OCC5=CC=CC=C53)NC(=S)O1)C

>  <InChI Std. ID>
InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31)

>  <InChI Key>
AXXQTTPUMYEBOV-UHFFFAOYSA-N

