
 CHEMBL3359840

 57 60  0  0  0  0  0  0  0  0999 V2000
    6.4218   -4.6716   -1.0871 C   0  0  0  0  0
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    9.7169    3.6563   -0.8505 N   0  0  0  0  0
    8.8330    2.6300   -0.5784 O   0  0  0  0  0
   12.1494    3.7917   -1.1094 C   0  0  0  0  0
   12.1687    5.1826   -0.9142 C   0  0  0  0  0
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   14.4430    3.9174   -1.8850 C   0  0  0  0  0
   13.3070    3.1598   -1.5747 C   0  0  0  0  0
   15.5425    6.0029   -2.1031 O   0  0  0  0  0
   15.2710    6.8769   -3.2106 C   0  0  0  0  0
   14.7108    8.2425   -2.7741 C   0  0  0  0  0
   13.3421    8.2605   -2.2200 N   0  0  0  0  0
   13.2684    7.4442   -0.9986 C   0  0  0  0  0
   12.3199    7.9438   -3.2343 C   0  0  0  0  0
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    9.5486    8.5666   -4.7654 O   0  0  0  0  0
    9.5706    6.5347   -3.8438 O   0  0  0  0  0
    9.4656   -3.2165    1.0378 C   0  0  0  0  0
   10.0669   -4.1453    1.3849 N   0  0  0  0  0
    7.2891   -4.2391   -1.5974 H   0  0  0  0  0
    5.7340   -5.0579   -1.8456 H   0  0  0  0  0
    6.7925   -5.5091   -0.4867 H   0  0  0  0  0
    5.3872   -2.8094   -0.8494 H   0  0  0  0  0
    4.8320   -5.0535    1.1542 H   0  0  0  0  0
    3.7848   -4.5746   -0.2029 H   0  0  0  0  0
    4.0726   -3.4673    1.1573 H   0  0  0  0  0
   10.5727   -0.8867    0.3679 H   0  0  0  0  0
    6.8679    1.1696   -0.4617 H   0  0  0  0  0
    5.6101   -0.8346    0.1088 H   0  0  0  0  0
   11.2801    5.6794   -0.5263 H   0  0  0  0  0
   15.3361    3.4281   -2.2649 H   0  0  0  0  0
   13.3268    2.0822   -1.7227 H   0  0  0  0  0
   16.2379    7.0525   -3.6968 H   0  0  0  0  0
   14.6404    6.3880   -3.9647 H   0  0  0  0  0
   14.7482    8.9281   -3.6299 H   0  0  0  0  0
   15.3844    8.6738   -2.0221 H   0  0  0  0  0
   14.0836    7.7131   -0.3127 H   0  0  0  0  0
   12.3635    7.7216   -0.4435 H   0  0  0  0  0
   12.4174    6.9140   -3.5993 H   0  0  0  0  0
   12.4919    8.5835   -4.1106 H   0  0  0  0  0
   10.7255    9.2432   -2.5104 H   0  0  0  0  0
   10.6148    7.6050   -1.8874 H   0  0  0  0  0
    8.9709    6.4291   -4.6117 H   0  0  0  0  0
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  1 34  1  0  0  0
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  1 36  1  0  0  0
  2  4  1  0  0  0
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  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
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  8 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3359840

>  <PubChem CID>
44129143

>  <Formula>
C24H24N4O5

>  <Molecular Weight>
448.479000

>  <IUPAC Name>
3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)OCCN(C4)CCC(=O)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)OCCN(C4)CCC(=O)O)C#N

>  <InChI Std. ID>
InChI=1S/C24H24N4O5/c1-15(2)32-21-6-4-17(12-18(21)13-25)24-26-23(27-33-24)16-3-5-20-19(11-16)14-28(9-10-31-20)8-7-22(29)30/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,29,30)

>  <InChI Key>
AGTGVLAOPNEXOS-UHFFFAOYSA-N

