
 CHEMBL1672639

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.7439   -1.0546    0.1297 C   0  0  0  0  0
    3.0663   -1.9078    1.3307 C   0  0  0  0  0
    2.2658   -3.1834    1.4999 C   0  0  0  0  0
    3.7097   -3.2594    1.0993 C   0  0  0  0  0
    3.4325   -1.1372    2.5865 C   0  0  0  0  0
    4.9011   -0.6997    2.6006 C   0  0  0  0  0
    5.2084    0.1365    3.8470 C   0  0  0  0  0
    6.6574    0.5636    3.9241 C   0  0  0  0  0
    7.0132    1.7582    3.4239 C   0  0  0  0  0
    8.3849    2.2724    3.5252 C   0  0  0  0  0
    8.6774    3.3538    3.0282 O   0  0  0  0  0
    9.2758    1.5065    4.2066 O   0  0  0  0  0
    8.9233    0.2384    4.7369 C   0  0  0  0  0
    7.6728   -0.2438    4.5901 C   0  0  0  0  0
    7.4381   -1.6072    5.1481 C   0  0  0  0  0
    6.3841   -2.2223    5.0353 O   0  0  0  0  0
    8.4909   -2.1684    5.8059 N   0  0  0  0  0
    9.7109   -1.5614    5.9043 C   0  0  0  0  0
    9.9509   -0.4016    5.3858 N   0  0  0  0  0
   10.7818   -2.3458    6.6435 C   0  0  0  0  0
   10.2347   -3.0918    7.6467 F   0  0  0  0  0
   11.3980   -3.2366    5.8188 F   0  0  0  0  0
    2.5359   -1.6621   -0.7582 H   0  0  0  0  0
    3.5769   -0.3878   -0.1118 H   0  0  0  0  0
    1.8580   -0.4419    0.3279 H   0  0  0  0  0
    1.5200   -3.4359    0.7539 H   0  0  0  0  0
    2.0026   -3.5112    2.4998 H   0  0  0  0  0
    4.4144   -3.6372    1.8325 H   0  0  0  0  0
    3.9411   -3.5576    0.0826 H   0  0  0  0  0
    3.2353   -1.7470    3.4771 H   0  0  0  0  0
    2.7812   -0.2576    2.6668 H   0  0  0  0  0
    5.1235   -0.1134    1.7006 H   0  0  0  0  0
    5.5512   -1.5813    2.5633 H   0  0  0  0  0
    4.9029   -0.3827    4.7618 H   0  0  0  0  0
    4.5713    1.0322    3.8223 H   0  0  0  0  0
    6.3096    2.4162    2.9261 H   0  0  0  0  0
    8.3442   -3.0914    6.1982 H   0  0  0  0  0
   11.5331   -1.6766    7.0712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672639

>  <PubChem CID>
24955646

>  <Formula>
C15H16F2N2O3

>  <Molecular Weight>
310.301000

>  <IUPAC Name>
2-(difluoromethyl)-5-[3-(1-methylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <Isomeric SMILES>
CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <InChI Std. ID>
InChI=1S/C15H16F2N2O3/c1-15(5-6-15)4-2-3-8-7-9(20)22-14-10(8)13(21)18-12(19-14)11(16)17/h7,11H,2-6H2,1H3,(H,18,19,21)

>  <InChI Key>
BRWOJXBDKLPQCT-UHFFFAOYSA-N

