
 MLS000733515

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9321    1.1577    2.4496 C   0  0  0  0  0
    4.2505    2.5229    1.9992 C   0  0  0  0  0
    4.0497    3.2333    0.8343 C   0  0  0  0  0
    4.5807    4.5004    0.9769 N   0  0  0  0  0
    5.0545    4.5210    2.2085 C   0  0  0  0  0
    4.8931    3.3428    2.8848 O   0  0  0  0  0
    5.6942    5.6289    2.9044 C   0  0  0  0  0
    6.2344    5.5196    4.1914 C   0  0  0  0  0
    6.8386    6.6114    4.8207 C   0  0  0  0  0
    6.9112    7.8386    4.1654 C   0  0  0  0  0
    6.3785    7.9580    2.8883 C   0  0  0  0  0
    5.7768    6.8738    2.2573 C   0  0  0  0  0
    6.4451    9.1353    2.2541 F   0  0  0  0  0
    6.1955    4.3607    4.8650 F   0  0  0  0  0
    3.3986    2.8218   -0.4443 C   0  0  0  0  0
    1.9173    2.9356   -0.3939 N   0  0  0  0  0
    1.5141    4.3331   -0.1408 C   0  0  0  0  0
    0.0089    4.5749   -0.0158 C   0  0  0  0  0
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   -1.1416    2.9950   -1.5405 N   0  0  0  0  0
   -0.0924    1.9786   -1.6255 C   0  0  0  0  0
    1.3761    2.4411   -1.6794 C   0  0  0  0  0
   -2.5211    2.6949   -1.5745 C   0  0  0  0  0
   -3.3499    3.6051   -1.4761 O   0  0  0  0  0
   -2.9925    1.3205   -1.7418 C   0  0  0  0  0
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   -4.2330   -0.5474   -2.0072 C   0  0  0  0  0
   -2.9004   -0.8716   -1.9549 C   0  0  0  0  0
   -2.1470    0.2439   -1.7924 O   0  0  0  0  0
    4.2772    0.9850    3.4741 H   0  0  0  0  0
    4.4161    0.4196    1.8025 H   0  0  0  0  0
    2.8521    0.9850    2.4216 H   0  0  0  0  0
    7.2485    6.4921    5.8193 H   0  0  0  0  0
    7.3767    8.6976    4.6386 H   0  0  0  0  0
    5.3709    7.0075    1.2570 H   0  0  0  0  0
    3.6780    1.7767   -0.6323 H   0  0  0  0  0
    3.8067    3.4174   -1.2712 H   0  0  0  0  0
    1.9279    4.9991   -0.9101 H   0  0  0  0  0
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    1.9396    1.5434   -1.9695 H   0  0  0  0  0
    1.5344    3.1669   -2.4873 H   0  0  0  0  0
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   -2.3525   -1.8018   -2.0142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
MLS000733515

>  <PubChem CID>
16190242

>  <Formula>
C21H21F2N3O3

>  <Molecular Weight>
401.414000

>  <IUPAC Name>
[4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(O1)C2=C(C=CC(=C2)F)F)CN3CCCN(CC3)C(=O)C4=CC=CO4

>  <Isomeric SMILES>
CC1=C(N=C(O1)C2=C(C=CC(=C2)F)F)CN3CCCN(CC3)C(=O)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C21H21F2N3O3/c1-14-18(24-20(29-14)16-12-15(22)5-6-17(16)23)13-25-7-3-8-26(10-9-25)21(27)19-4-2-11-28-19/h2,4-6,11-12H,3,7-10,13H2,1H3

>  <InChI Key>
AAHIDVNBEWLYGA-UHFFFAOYSA-N

