
 CHEMBL1672734

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.9383   -0.8898    1.4120 C   0  0  0  0  0
    1.3198   -1.9510    0.3602 C   0  0  0  0  0
   -0.1235   -1.7886   -0.2108 C   0  0  0  0  0
   -0.0574   -0.3420    0.3699 C   0  0  0  0  0
   -0.2622   -2.0065   -1.6848 C   0  0  0  0  0
   -0.4569   -0.9645   -2.5089 C   0  0  0  0  0
   -0.5697   -1.1358   -3.9651 C   0  0  0  0  0
   -0.7324   -0.1606   -4.6889 O   0  0  0  0  0
   -0.4705   -2.4018   -4.4456 O   0  0  0  0  0
   -0.3174   -3.5189   -3.5859 C   0  0  0  0  0
   -0.2229   -3.3495   -2.2519 C   0  0  0  0  0
   -0.1155   -4.6021   -1.4488 C   0  0  0  0  0
   -0.0785   -4.6340   -0.2247 O   0  0  0  0  0
   -0.0761   -5.7625   -2.1614 N   0  0  0  0  0
   -0.1729   -5.7985   -3.5232 C   0  0  0  0  0
   -0.2925   -4.7274   -4.2377 N   0  0  0  0  0
   -0.1601   -7.1835   -4.1471 C   0  0  0  0  0
    0.6838   -8.0145   -3.4702 F   0  0  0  0  0
   -1.3880   -7.7671   -4.0686 F   0  0  0  0  0
    0.4614   -1.3036    2.3079 H   0  0  0  0  0
    1.7369   -0.2081    1.7140 H   0  0  0  0  0
    1.5808   -2.9291    0.7716 H   0  0  0  0  0
    2.1220   -1.6293   -0.3161 H   0  0  0  0  0
   -0.8756   -2.3725    0.3401 H   0  0  0  0  0
    0.4002    0.4272   -0.2627 H   0  0  0  0  0
   -0.9944    0.0478    0.7773 H   0  0  0  0  0
   -0.5334    0.0645   -2.1835 H   0  0  0  0  0
   -0.0014   -6.6211   -1.6284 H   0  0  0  0  0
    0.1485   -7.1416   -5.1946 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672734

>  <PubChem CID>
53317490

>  <Formula>
C12H10F2N2O3

>  <Molecular Weight>
268.220000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C1)C2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <Isomeric SMILES>
C1CC(C1)C2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <InChI Std. ID>
InChI=1S/C12H10F2N2O3/c13-9(14)10-15-11(18)8-6(5-2-1-3-5)4-7(17)19-12(8)16-10/h4-5,9H,1-3H2,(H,15,16,18)

>  <InChI Key>
BZLHDLYMTJNPCY-UHFFFAOYSA-N

