
 CHEMBL20194

 54 59  0  0  0  0  0  0  0  0999 V2000
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   -1.6572   -2.2342   -2.8590 C   0  0  0  0  0
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    0.3404    2.5428   -2.1884 F   0  0  0  0  0
    0.8170    3.8572   -0.5157 F   0  0  0  0  0
    2.3269    3.4046   -2.0142 F   0  0  0  0  0
    2.1859   -2.1741    1.2892 H   0  0  0  0  0
    0.6565   -1.4788    1.7898 H   0  0  0  0  0
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   -9.6184    4.3759   -1.8306 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL20194

>  <PubChem CID>
14851908

>  <Formula>
C28H15F4N5O2

>  <Molecular Weight>
529.455000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2=NN=C(N2C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=N1)C6=CC=CC=C6F)C(F)(F)F

>  <Isomeric SMILES>
C1C2=NN=C(N2C3=C(C=C(C=C3)C#CCN4C(=O)C5=CC=CC=C5C4=O)C(=N1)C6=CC=CC=C6F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H15F4N5O2/c29-21-10-4-3-9-19(21)24-20-14-16(6-5-13-36-25(38)17-7-1-2-8-18(17)26(36)39)11-12-22(20)37-23(15-33-24)34-35-27(37)28(30,31)32/h1-4,7-12,14H,13,15H2

>  <InChI Key>
BEZCSEHUPFTOSA-UHFFFAOYSA-N

