
 CHEMBL372766

 48 52  0  0  0  0  0  0  0  0999 V2000
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    0.9892   -1.8127   -0.0709 C   0  0  0  0  0
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    2.5427    1.5455    0.0689 C   0  0  0  0  0
    1.4944    0.7018   -0.2072 N   0  0  0  0  0
   -0.9480   -2.7566   -1.1762 C   0  0  0  0  0
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   -6.3718   -1.1878   -4.4280 H   0  0  0  0  0
  -10.0314   -3.3708   -4.7312 H   0  0  0  0  0
   -6.8646   -4.9574   -2.3460 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  4  5  2  0  0  0
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  5 35  1  0  0  0
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 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372766

>  <PubChem CID>
22405331

>  <Formula>
C25H18F2N2O

>  <Molecular Weight>
400.429000

>  <IUPAC Name>
[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)C5=CC(=CC(=C5)F)F

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)C5=CC(=CC(=C5)F)F

>  <InChI Std. ID>
InChI=1S/C25H18F2N2O/c26-21-12-20(13-22(27)14-21)17-7-9-18(10-8-17)25(30)29-16-23-5-3-11-28(23)15-19-4-1-2-6-24(19)29/h1-14H,15-16H2

>  <InChI Key>
BLTYNERWSWSLRZ-UHFFFAOYSA-N

