
 CHEMBL536048

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.8514    1.4629    0.1000 C   0  0  0  0  0
   -0.6650    1.7456    0.2760 C   0  0  0  0  0
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    2.0659   -0.5070    3.3160 C   0  0  0  0  0
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    3.1447   -2.6879    3.6235 C   0  0  0  0  0
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    1.5830    0.9085    5.3519 C   0  0  0  0  0
    1.2278    1.8727    4.4382 O   0  0  0  0  0
    1.1956    1.7412    3.0893 C   0  0  0  0  0
    0.8943    2.7279    2.4473 O   0  0  0  0  0
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   -3.6261    2.8604   -2.9834 C   0  0  0  0  0
   -4.5054    3.9319   -2.6859 C   0  0  0  0  0
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   -4.3594    6.5846   -9.4193 C   0  0  0  0  0
   -4.6574    5.3599  -10.0228 C   0  0  0  0  0
   -4.9579    4.2470   -9.2341 C   0  0  0  0  0
   -4.9523    4.3539   -7.8411 C   0  0  0  0  0
    3.6334    0.0904   -2.2675 Cl  0  0  0  0  0
    0.9847    1.1530   -0.9614 H   0  0  0  0  0
    1.4707    2.3767    0.2114 H   0  0  0  0  0
   -0.9253    2.5393   -0.4562 H   0  0  0  0  0
   -0.9360    2.1305    1.2754 H   0  0  0  0  0
   -1.2056   -0.2900    1.9808 H   0  0  0  0  0
   -1.6382   -1.4729    0.6870 H   0  0  0  0  0
    0.6453   -1.8104    1.2701 H   0  0  0  0  0
    0.5448   -1.1843   -0.3871 H   0  0  0  0  0
    2.3918    0.0665    0.6263 H   0  0  0  0  0
    2.7237   -1.8621    1.7216 H   0  0  0  0  0
    3.5722   -3.5872    3.1994 H   0  0  0  0  0
    3.4929   -3.3026    5.6523 H   0  0  0  0  0
    2.5749   -1.2353    6.6273 H   0  0  0  0  0
    0.7171    0.6893    6.0117 H   0  0  0  0  0
    2.4030    1.3280    5.9731 H   0  0  0  0  0
   -3.1524    0.9771    1.2491 H   0  0  0  0  0
   -3.4681   -0.1555   -0.1148 H   0  0  0  0  0
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   -5.2002    3.4840   -7.2473 H   0  0  0  0  0
    2.9523    1.1498   -2.8209 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536048

>  <PubChem CID>
10368453

>  <Formula>
C27H28ClN3O4

>  <Molecular Weight>
493.988000

>  <IUPAC Name>
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5.Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C27H27N3O4.ClH/c31-26(28-21-10-12-24(13-11-21)34-23-7-2-1-3-8-23)18-29-16-14-22(15-17-29)30-25-9-5-4-6-20(25)19-33-27(30)32;/h1-13,22H,14-19H2,(H,28,31);1H

>  <InChI Key>
RKZBXNCYRZLTEV-UHFFFAOYSA-N

