
 CHEMBL71283

 55 59  0  0  0  0  0  0  0  0999 V2000
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   -2.5229   -9.5949    0.4236 C   0  0  0  0  0
    3.0980    0.2001   -4.6409 H   0  0  0  0  0
    1.4228    0.1293   -4.0811 H   0  0  0  0  0
    2.4636   -1.3278   -4.0410 H   0  0  0  0  0
    4.2631    1.6257   -3.1864 H   0  0  0  0  0
    5.0132    2.2682   -0.9309 H   0  0  0  0  0
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    2.3201   -0.5761    0.8147 H   0  0  0  0  0
    2.4764   -2.7594   -0.3078 H   0  0  0  0  0
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    1.9900  -11.9035    3.7826 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL71283

>  <PubChem CID>
44309805

>  <Formula>
C28H22N2O3

>  <Molecular Weight>
434.495000

>  <IUPAC Name>
N-[4-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CC=C4OC5=CC=CC=C53

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CC=C4OC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C28H22N2O3/c1-19-8-2-4-10-23(19)27(31)29-22-16-14-20(15-17-22)28(32)30-18-21-9-3-6-12-25(21)33-26-13-7-5-11-24(26)30/h2-17H,18H2,1H3,(H,29,31)

>  <InChI Key>
FPJDZGIWNCCHKP-UHFFFAOYSA-N

