
 CHEMBL1671877

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.1928   -1.2729    7.0667 C   0  0  0  0  0
    1.7140   -1.3482    6.8098 C   0  0  0  0  0
    2.5598   -0.3608    6.0470 C   0  0  0  0  0
    2.8071   -0.5601    4.5809 C   0  0  0  0  0
    4.2397   -0.1840    4.1991 C   0  0  0  0  0
    4.4904   -0.4051    2.7040 C   0  0  0  0  0
    5.9365   -0.1723    2.3276 C   0  0  0  0  0
    6.7678   -1.2257    2.2533 C   0  0  0  0  0
    8.1832   -1.0833    1.8893 C   0  0  0  0  0
    8.9126   -2.0672    1.8515 O   0  0  0  0  0
    8.6178    0.1723    1.6079 O   0  0  0  0  0
    7.7533    1.2959    1.6637 C   0  0  0  0  0
    6.4587    1.1512    2.0124 C   0  0  0  0  0
    5.6537    2.4063    2.0383 C   0  0  0  0  0
    4.4807    2.4636    2.3926 O   0  0  0  0  0
    6.3048    3.5371    1.6481 N   0  0  0  0  0
    7.6332    3.5524    1.3295 C   0  0  0  0  0
    8.3590    2.4827    1.3324 N   0  0  0  0  0
    8.2032    4.9063    0.9437 C   0  0  0  0  0
    7.9549    5.1888   -0.3651 F   0  0  0  0  0
    7.6062    5.9062    1.6547 F   0  0  0  0  0
    3.5248   -0.8323    8.0003 H   0  0  0  0  0
    3.8104   -2.0942    6.7218 H   0  0  0  0  0
    1.0463   -0.9644    7.5727 H   0  0  0  0  0
    1.3373   -2.2255    6.2959 H   0  0  0  0  0
    2.4657    0.6892    6.3038 H   0  0  0  0  0
    2.0980    0.0579    4.0173 H   0  0  0  0  0
    2.6148   -1.6025    4.2988 H   0  0  0  0  0
    4.9416   -0.7938    4.7826 H   0  0  0  0  0
    4.4348    0.8584    4.4766 H   0  0  0  0  0
    3.8158    0.2014    2.0906 H   0  0  0  0  0
    4.2189   -1.4420    2.4593 H   0  0  0  0  0
    6.4474   -2.2392    2.4680 H   0  0  0  0  0
    5.7732    4.3994    1.6693 H   0  0  0  0  0
    9.2818    4.9430    1.1178 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1671877

>  <PubChem CID>
51346919

>  <Formula>
C14H14F2N2O3

>  <Molecular Weight>
296.274000

>  <IUPAC Name>
5-(3-cyclopropylpropyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <Isomeric SMILES>
C1CC1CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <InChI Std. ID>
InChI=1S/C14H14F2N2O3/c15-11(16)12-17-13(20)10-8(3-1-2-7-4-5-7)6-9(19)21-14(10)18-12/h6-7,11H,1-5H2,(H,17,18,20)

>  <InChI Key>
DFLJUOUAVYDDBB-UHFFFAOYSA-N

