
 CHEMBL282666

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.8887    0.0019    0.5451 C   0  0  0  0  0
    2.3665    0.0307    0.4157 C   0  0  0  0  0
    3.0890    1.1186    0.5888 N   0  0  0  0  0
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    0.0074   -8.6703   -4.2194 C   0  0  0  0  0
    1.0748   -8.7371   -4.8007 O   0  0  0  0  0
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    6.5941   -5.3659    1.6328 C   0  0  0  0  0
    7.6028   -6.2637    1.2731 C   0  0  0  0  0
    8.0737   -6.2992   -0.0375 C   0  0  0  0  0
    7.5337   -5.4369   -0.9883 C   0  0  0  0  0
    6.5206   -4.5511   -0.6269 C   0  0  0  0  0
    6.0135   -3.7544   -1.5775 F   0  0  0  0  0
    0.5575    0.8169    1.1981 H   0  0  0  0  0
    0.5321   -0.9300    0.9929 H   0  0  0  0  0
    0.4095    0.1496   -0.4268 H   0  0  0  0  0
    3.7043   -5.7048    0.1467 H   0  0  0  0  0
    0.4041   -3.9666   -1.9362 H   0  0  0  0  0
    1.1607   -1.7483   -1.3314 H   0  0  0  0  0
    0.3652   -9.2273   -0.9724 H   0  0  0  0  0
    1.6114   -9.3235   -2.2304 H   0  0  0  0  0
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    8.0229   -6.9349    2.0192 H   0  0  0  0  0
    8.8605   -6.9953   -0.3167 H   0  0  0  0  0
    7.8920   -5.4504   -2.0134 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 29  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 17 18  2  0  0  0
 19 24  1  0  0  0
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 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL282666

>  <PubChem CID>
14894759

>  <Formula>
C28H19FN4O3

>  <Molecular Weight>
478.483000

>  <IUPAC Name>
2-[3-[6-(2-fluorophenyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(OC2)C6=CC=CC=C6F

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(OC2)C6=CC=CC=C6F

>  <InChI Std. ID>
InChI=1S/C28H19FN4O3/c1-17-30-31-25-16-36-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)33(17)25)7-6-14-32-27(34)19-8-2-3-9-20(19)28(32)35/h2-5,8-13,15,26H,14,16H2,1H3

>  <InChI Key>
DBDRVZPLYRUKRB-UHFFFAOYSA-N

