
 CHEMBL3921250

 53 56  0  0  0  0  0  0  0  0999 V2000
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    2.4454    0.2222    1.2101 H   0  0  0  0  0
    2.2351   -2.0298   -0.1050 H   0  0  0  0  0
    2.7678   -1.1037   -1.5436 H   0  0  0  0  0
    5.2876   -5.0094    0.9759 H   0  0  0  0  0
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   10.3758    2.8986    2.6354 H   0  0  0  0  0
   10.5022    2.0673    4.2348 H   0  0  0  0  0
   11.8879   -1.0206    2.0757 H   0  0  0  0  0
   11.3285   -1.5756    0.4868 H   0  0  0  0  0
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    4.4861    1.4151    1.2207 H   0  0  0  0  0
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    4.0444    2.5293   -1.0781 H   0  0  0  0  0
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  1  2  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3921250

>  <PubChem CID>
134140510

>  <Formula>
C22H24ClN3O3

>  <Molecular Weight>
413.902000

>  <IUPAC Name>
(6S)-3-(4-chloro-3-methoxyphenyl)-1-(2-methoxy-6-methylpyridin-4-yl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)OC)C4=CC(=NC(=C4)OC)C)CCO1

>  <Isomeric SMILES>
C[C@H]1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)OC)C4=CC(=NC(=C4)OC)C)CCO1

>  <InChI Std. ID>
InChI=1S/C22H24ClN3O3/c1-13-9-16(11-20(24-13)28-4)21-18-7-8-29-14(2)12-26(18)22(25-21)15-5-6-17(23)19(10-15)27-3/h5-6,9-11,14H,7-8,12H2,1-4H3/t14-/m0/s1

>  <InChI Key>
AXRFPZWPWOAYCB-AWEZNQCLSA-N

