
 SMR000091688

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.7126    7.4858   -3.2398 C   0  0  0  0  0
    2.7656    6.6464   -2.7828 O   0  0  0  0  0
    2.5246    6.1671   -1.4626 C   0  0  0  0  0
    3.7251    5.3496   -0.9990 C   0  0  0  0  0
    5.0053    6.1842   -1.0133 C   0  0  0  0  0
    6.0928    5.4510   -0.3844 N   0  0  0  0  0
    7.3347    5.9690   -0.2774 C   0  0  0  0  0
    7.9629    7.1791   -0.4903 C   0  0  0  0  0
    9.2986    7.0935   -0.1665 N   0  0  0  0  0
    9.4395    5.8452    0.2415 C   0  0  0  0  0
    8.2880    5.1059    0.1846 O   0  0  0  0  0
   10.6421    5.1937    0.7485 C   0  0  0  0  0
   11.8336    5.9366    0.8357 C   0  0  0  0  0
   13.0089    5.3619    1.3293 C   0  0  0  0  0
   13.0128    4.0326    1.7441 C   0  0  0  0  0
   11.8425    3.2810    1.6625 C   0  0  0  0  0
   10.6720    3.8601    1.1685 C   0  0  0  0  0
    9.5748    3.0903    1.1141 F   0  0  0  0  0
    7.3987    8.3925   -0.9763 C   0  0  0  0  0
    6.9199    9.3747   -1.3704 N   0  0  0  0  0
    1.9596    7.8297   -4.2477 H   0  0  0  0  0
    1.6090    8.3597   -2.5891 H   0  0  0  0  0
    0.7708    6.9305   -3.2789 H   0  0  0  0  0
    1.6275    5.5379   -1.4629 H   0  0  0  0  0
    2.3609    7.0122   -0.7835 H   0  0  0  0  0
    3.8601    4.4847   -1.6604 H   0  0  0  0  0
    3.5320    4.9622    0.0084 H   0  0  0  0  0
    4.8311    7.1161   -0.4623 H   0  0  0  0  0
    5.2741    6.4388   -2.0451 H   0  0  0  0  0
    6.0053    4.4374   -0.3548 H   0  0  0  0  0
   11.8501    6.9793    0.5192 H   0  0  0  0  0
   13.9184    5.9556    1.3904 H   0  0  0  0  0
   13.9246    3.5837    2.1305 H   0  0  0  0  0
   11.8294    2.2434    1.9826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
SMR000091688

>  <PubChem CID>
2055696

>  <Formula>
C14H14FN3O2

>  <Molecular Weight>
275.283000

>  <IUPAC Name>
2-(2-fluorophenyl)-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCCNC1=C(N=C(O1)C2=CC=CC=C2F)C#N

>  <Isomeric SMILES>
COCCCNC1=C(N=C(O1)C2=CC=CC=C2F)C#N

>  <InChI Std. ID>
InChI=1S/C14H14FN3O2/c1-19-8-4-7-17-14-12(9-16)18-13(20-14)10-5-2-3-6-11(10)15/h2-3,5-6,17H,4,7-8H2,1H3

>  <InChI Key>
AALIMZKVFUIMTO-UHFFFAOYSA-N

