
 CID 45273296

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    4.2282    1.1878    0.1110 C   0  0  0  0  0
    4.7819    2.0967    0.7326 O   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 45273296

>  <PubChem CID>
45273296

>  <Formula>
C22H19ClF4N2O

>  <Molecular Weight>
438.851000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)C(F)(F)F)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)C(F)(F)F)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C22H19ClF4N2O/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(22(25,26)27)6-7-14(15)28-16/h3-8,20,28-29H,9-10H2,1-2H3

>  <InChI Key>
ADQKSEQIPVZSDL-UHFFFAOYSA-N

