
 BDBM252660

 53 56  0  0  0  0  0  0  0  0999 V2000
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    4.1516   -7.5023    0.5115 O   0  0  0  0  0
    4.6665   -7.4424    1.8341 C   0  0  0  0  0
    7.3476   -0.6648    1.4736 C   0  0  0  0  0
    8.5410   -1.3829    1.3599 C   0  0  0  0  0
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    9.7145    0.2715    2.6620 N   0  0  0  0  0
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    0.3103    0.0345   -0.9648 H   0  0  0  0  0
    2.4775    0.3289    1.1687 H   0  0  0  0  0
    2.1884   -1.9585   -0.0754 H   0  0  0  0  0
    2.7482   -1.0945   -1.5418 H   0  0  0  0  0
    5.0780   -4.9976    1.1562 H   0  0  0  0  0
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    9.6284    3.5047    4.4736 H   0  0  0  0  0
   10.4879    2.6840    3.1664 H   0  0  0  0  0
   10.1420    1.8306    4.7213 H   0  0  0  0  0
   11.7977   -1.0939    2.3430 H   0  0  0  0  0
   11.2506   -1.8106    0.8180 H   0  0  0  0  0
   10.8881   -2.6150    2.3698 H   0  0  0  0  0
    4.5461    1.4753    1.1248 H   0  0  0  0  0
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    4.1263    2.5065   -1.2102 H   0  0  0  0  0
    4.1518    0.8798   -1.8709 H   0  0  0  0  0
  1  2  1  0  0  0
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  5 27  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
BDBM252660

>  <PubChem CID>
131636286

>  <Formula>
C22H24ClN3O3

>  <Molecular Weight>
413.902000

>  <IUPAC Name>
(6R)-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-/m1/s1

>  <InChI Key>
AXRFPZWPWOAYCB-CQSZACIVSA-N

