
 CHEMBL301331

 59 65  0  0  0  0  0  0  0  0999 V2000
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    2.5349   -4.6218   -2.1252 F   0  0  0  0  0
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    2.0579   -2.1735    1.9111 H   0  0  0  0  0
    2.2394   -4.4432    2.8275 H   0  0  0  0  0
    3.7807   -6.0949    1.8074 H   0  0  0  0  0
    5.0965   -5.4992   -0.1933 H   0  0  0  0  0
    6.2232   -1.5694    0.1081 H   0  0  0  0  0
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    6.6116    0.3402   -2.2640 H   0  0  0  0  0
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    2.4692   -6.2465   -4.1118 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
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  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301331

>  <PubChem CID>
13953696

>  <Formula>
C31H22FN5

>  <Molecular Weight>
483.550000

>  <IUPAC Name>
(4R)-6-(2-fluorophenyl)-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4C(=NC3CC5=CNC6=CC=CC=C65)C7=CC=CC=C7F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4C(=N[C@@H]3CC5=CNC6=CC=CC=C65)C7=CC=CC=C7F

>  <InChI Std. ID>
InChI=1S/C31H22FN5/c32-25-15-7-4-13-23(25)29-24-14-6-9-17-28(24)37-30(20-10-2-1-3-11-20)35-36-31(37)27(34-29)18-21-19-33-26-16-8-5-12-22(21)26/h1-17,19,27,33H,18H2/t27-/m1/s1

>  <InChI Key>
BJLTXDPMBHCOCC-HHHXNRCGSA-N

