
 CHEMBL283152

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.5755    0.4353    0.3513 C   0  0  0  0  0
    2.0436    0.1706    0.0465 C   0  0  0  0  0
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    8.3941   -3.4310   -5.5353 C   0  0  0  0  0
    9.3346   -2.7013   -6.3525 N   0  0  0  0  0
   10.6073   -2.3915   -5.9590 C   0  0  0  0  0
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   12.7259   -0.3518   -8.3502 C   0  0  0  0  0
   11.7537   -0.2358   -9.3661 C   0  0  0  0  0
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   10.2428   -1.4994   -8.0448 C   0  0  0  0  0
    9.0436   -2.2011   -7.5905 C   0  0  0  0  0
    8.0166   -2.2884   -8.2365 O   0  0  0  0  0
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    5.0282    3.7653   -2.7397 N   0  0  0  0  0
    5.2894    3.7358   -1.3061 C   0  0  0  0  0
    4.6826    2.7958   -4.8818 C   0  0  0  0  0
    5.1115    3.9421   -5.5661 C   0  0  0  0  0
    4.8593    4.0832   -6.9334 C   0  0  0  0  0
    4.1751    3.0842   -7.6259 C   0  0  0  0  0
    3.7229    1.9536   -6.9471 C   0  0  0  0  0
    3.9641    1.8215   -5.5809 C   0  0  0  0  0
    3.4744    0.7395   -4.9577 F   0  0  0  0  0
    0.0096   -0.5015    0.3269 H   0  0  0  0  0
    0.1364    1.1178   -0.3845 H   0  0  0  0  0
    0.4476    0.8804    1.3438 H   0  0  0  0  0
    2.0957   -0.3342   -0.9239 H   0  0  0  0  0
    2.4470   -0.5102    0.8042 H   0  0  0  0  0
    6.5472    0.7838   -4.5115 H   0  0  0  0  0
    5.7661   -2.3933   -1.7360 H   0  0  0  0  0
    4.4591   -0.8902   -0.3342 H   0  0  0  0  0
    7.7304   -4.0043   -6.1917 H   0  0  0  0  0
    8.9476   -4.1400   -4.9102 H   0  0  0  0  0
   13.1893   -1.1464   -6.3802 H   0  0  0  0  0
   13.7024    0.1096   -8.4886 H   0  0  0  0  0
   11.9926    0.3133  -10.2755 H   0  0  0  0  0
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    5.3390    4.7702   -0.9479 H   0  0  0  0  0
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    5.1955    4.9760   -7.4561 H   0  0  0  0  0
    3.9834    3.1930   -8.6908 H   0  0  0  0  0
    3.1765    1.1756   -7.4721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2 41  1  0  0  0
  2 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL283152

>  <PubChem CID>
14851895

>  <Formula>
C29H20FN5O2

>  <Molecular Weight>
489.510000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=NC2)C6=CC=CC=C6F

>  <Isomeric SMILES>
CCC1=NN=C2N1C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=NC2)C6=CC=CC=C6F

>  <InChI Std. ID>
InChI=1S/C29H20FN5O2/c1-2-25-32-33-26-17-31-27(21-11-5-6-12-23(21)30)22-16-18(13-14-24(22)35(25)26)8-7-15-34-28(36)19-9-3-4-10-20(19)29(34)37/h3-6,9-14,16H,2,15,17H2,1H3

>  <InChI Key>
CTRLDMFOIYQMMB-UHFFFAOYSA-N

