
 CID 45269877

 50 53  0  0  0  0  0  0  0  0999 V2000
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    7.0951   -2.0535   -0.9890 C   0  0  0  0  0
    5.9180   -2.7543   -1.3080 C   0  0  0  0  0
    4.6416   -2.1703   -1.4179 N   0  0  0  0  0
    6.0047   -4.1432   -1.5246 C   0  0  0  0  0
    7.2194   -4.8232   -1.4357 C   0  0  0  0  0
    8.3816   -4.1338   -1.1160 C   0  0  0  0  0
    8.3195   -2.7544   -0.9198 C   0  0  0  0  0
    9.5121   -4.9000   -1.0473 O   0  0  0  0  0
   10.5877   -4.3574   -0.2901 C   0  0  0  0  0
    6.5807   -0.6400    1.6288 C   0  0  0  0  0
    5.7668   -1.5692    2.2930 C   0  0  0  0  0
    6.0876   -2.0711    3.5559 C   0  0  0  0  0
    7.2446   -1.6542    4.1999 C   0  0  0  0  0
    8.0818   -0.7408    3.5673 C   0  0  0  0  0
    7.7590   -0.2456    2.2952 C   0  0  0  0  0
    8.9014    0.8489    1.5865 Cl  0  0  0  0  0
    4.6337   -2.0201    1.7400 F   0  0  0  0  0
    4.0709    1.1546    0.3078 C   0  0  0  0  0
    4.6136    1.9410    1.0854 O   0  0  0  0  0
    2.6824    1.4467   -0.2071 C   0  0  0  0  0
    1.5647   -0.4891    0.9684 C   0  0  0  0  0
    0.6809    0.9895   -2.0397 H   0  0  0  0  0
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   -0.0731   -0.3916   -1.2303 H   0  0  0  0  0
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    0.9725   -1.4023    0.8395 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 45269877

>  <PubChem CID>
45269877

>  <Formula>
C22H22ClFN2O2

>  <Molecular Weight>
400.878000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H22ClFN2O2/c1-22(2)10-17-20(18(27)11-22)21(19-13(23)5-4-6-14(19)24)26-16-9-12(28-3)7-8-15(16)25-17/h4-9,21,25-26H,10-11H2,1-3H3

>  <InChI Key>
GNJHXXHKZSMLJI-UHFFFAOYSA-N

