
 CHEMBL3398283

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2183   -0.3163    0.7070 C   0  0  0  0  0
    2.5538   -0.5828    0.0161 C   0  0  0  0  0
    2.3268   -1.1542   -1.3827 C   0  0  0  0  0
    3.3534    0.6133   -0.0349 N   0  0  0  0  0
    4.7151    0.7708   -0.0184 C   0  0  0  0  0
    4.6058    2.0531   -0.4858 C   0  0  0  0  0
    3.1791    1.8540   -0.5794 C   0  0  0  0  0
    2.2787    2.4922   -1.0472 O   0  0  0  0  0
    5.6788    2.8504   -0.7381 C   0  0  0  0  0
    6.9253    2.2580   -0.4743 C   0  0  0  0  0
    7.0463    0.9104    0.0073 C   0  0  0  0  0
    5.8902    0.1383    0.2397 C   0  0  0  0  0
    8.3697    0.3388    0.2256 C   0  0  0  0  0
    9.6388    0.6221   -0.2201 C   0  0  0  0  0
   10.4803   -0.3576    0.3767 C   0  0  0  0  0
    9.7429   -1.1671    1.1568 N   0  0  0  0  0
    8.4389   -0.7353    1.0570 O   0  0  0  0  0
   11.9268   -0.5541    0.2309 C   0  0  0  0  0
   12.6956    0.2080   -0.6619 C   0  0  0  0  0
   14.0674    0.0059   -0.8021 C   0  0  0  0  0
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   13.9644   -1.7459    0.8547 C   0  0  0  0  0
   12.5882   -1.5383    0.9905 C   0  0  0  0  0
   16.0065   -1.1726   -0.1728 F   0  0  0  0  0
   12.1336    1.1601   -1.4218 F   0  0  0  0  0
    1.3770    0.0815    1.7154 H   0  0  0  0  0
    0.6346   -1.2385    0.7952 H   0  0  0  0  0
    0.6175    0.4141    0.1541 H   0  0  0  0  0
    3.1046   -1.3200    0.6133 H   0  0  0  0  0
    1.7802   -0.4487   -2.0185 H   0  0  0  0  0
    1.7525   -2.0852   -1.3360 H   0  0  0  0  0
    3.2810   -1.3703   -1.8755 H   0  0  0  0  0
    5.5778    3.8514   -1.1357 H   0  0  0  0  0
    7.8219    2.8500   -0.6551 H   0  0  0  0  0
    5.9255   -0.8855    0.5892 H   0  0  0  0  0
    9.9140    1.4130   -0.9005 H   0  0  0  0  0
   14.6414    0.6044   -1.5002 H   0  0  0  0  0
   14.4695   -2.5075    1.4415 H   0  0  0  0  0
   12.0358   -2.1568    1.6970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
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 15 16  2  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398283

>  <PubChem CID>
118727352

>  <Formula>
C19H14F2N2O2

>  <Molecular Weight>
340.330000

>  <IUPAC Name>
4-[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]-7-propan-2-yl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1C2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC(C)N1C2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C19H14F2N2O2/c1-10(2)23-17-7-11(3-5-14(17)19(23)24)18-9-16(22-25-18)13-6-4-12(20)8-15(13)21/h3-10H,1-2H3

>  <InChI Key>
BDMBLXXSQRDTSQ-UHFFFAOYSA-N

