
 CHEMBL343158

 45 48  0  0  0  0  0  0  0  0999 V2000
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    0.4813   -1.3122    1.2014 N   0  0  0  0  0
    0.6633    2.7871    1.1646 C   0  0  0  0  0
    1.6719    3.7564    1.0572 C   0  0  0  0  0
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    4.1596    0.5450   -1.7217 N   0  0  0  0  0
    3.8935    0.4117   -3.0661 C   0  0  0  0  0
    3.3268   -0.5682   -3.5403 O   0  0  0  0  0
    4.3282    1.5430   -3.8886 C   0  0  0  0  0
    3.8420    1.7464   -5.1690 C   0  0  0  0  0
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    3.1129    1.1416   -5.6930 H   0  0  0  0  0
    6.1641    4.3096   -4.5934 H   0  0  0  0  0
    5.8558    2.5975   -2.6323 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL343158

>  <PubChem CID>
15167799

>  <Formula>
C21H18FN3OS

>  <Molecular Weight>
379.453000

>  <IUPAC Name>
N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(N=C(C2=CC=CC=C2N1)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

>  <Isomeric SMILES>
C1C(N=C(C2=CC=CC=C2N1)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C21H18FN3OS/c22-18-7-3-1-5-16(18)20-17-6-2-4-8-19(17)23-11-15(25-20)12-24-21(26)14-9-10-27-13-14/h1-10,13,15,23H,11-12H2,(H,24,26)

>  <InChI Key>
AADSIEWMSHPCSV-UHFFFAOYSA-N

