
 CHEMBL127828

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    6.6609    0.1022    3.3059 C   0  0  0  0  0
    7.1433    0.3675    4.5909 C   0  0  0  0  0
    6.4735    1.2693    5.4179 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127828

>  <PubChem CID>
44349947

>  <Formula>
C23H22FN3OS

>  <Molecular Weight>
407.507000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CCNC(=O)C4=CSC=C4

>  <Isomeric SMILES>
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CCNC(=O)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C23H22FN3OS/c1-27-17(10-12-25-23(28)16-11-13-29-15-16)14-26-22(18-6-2-4-8-20(18)24)19-7-3-5-9-21(19)27/h2-9,11,13,15,17H,10,12,14H2,1H3,(H,25,28)

>  <InChI Key>
AVUSYTRJVKZPGP-UHFFFAOYSA-N

