
 CHEMBL1672640

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.2043    2.4649   -0.5890 C   0  0  0  0  0
    4.9050    1.7490   -0.9196 C   0  0  0  0  0
    4.8150    0.3396   -0.3509 C   0  0  0  0  0
    4.3047   -0.7281   -1.3068 C   0  0  0  0  0
    5.7445   -0.7284   -0.8987 C   0  0  0  0  0
    4.3372    0.2277    1.0915 C   0  0  0  0  0
    5.4635    0.3124    2.1251 C   0  0  0  0  0
    4.9062    0.1963    3.5497 C   0  0  0  0  0
    5.9798    0.3425    4.6055 C   0  0  0  0  0
    6.2204    1.5557    5.1265 C   0  0  0  0  0
    7.2207    1.7749    6.1791 C   0  0  0  0  0
    7.4256    2.9021    6.6123 O   0  0  0  0  0
    7.8790    0.6768    6.6330 O   0  0  0  0  0
    7.6280   -0.6176    6.1104 C   0  0  0  0  0
    6.7264   -0.7981    5.1237 C   0  0  0  0  0
    6.5656   -2.2021    4.6469 C   0  0  0  0  0
    5.8948   -2.5231    3.6740 O   0  0  0  0  0
    7.2444   -3.1487    5.3549 N   0  0  0  0  0
    8.1485   -2.8320    6.3291 C   0  0  0  0  0
    8.3629   -1.6135    6.7058 N   0  0  0  0  0
    8.8706   -4.0063    6.9669 C   0  0  0  0  0
    8.1375   -4.5425    7.9816 F   0  0  0  0  0
    9.0463   -5.0171    6.0668 F   0  0  0  0  0
    6.2720    3.3983   -1.1575 H   0  0  0  0  0
    7.0771    1.8536   -0.8376 H   0  0  0  0  0
    6.2601    2.7262    0.4701 H   0  0  0  0  0
    4.8126    1.7144   -2.0128 H   0  0  0  0  0
    4.0573    2.3478   -0.5662 H   0  0  0  0  0
    4.0699   -0.4549   -2.3301 H   0  0  0  0  0
    3.6728   -1.5235   -0.9259 H   0  0  0  0  0
    6.0779   -1.5236   -0.2407 H   0  0  0  0  0
    6.4797   -0.4489   -1.6455 H   0  0  0  0  0
    3.8109   -0.7250    1.2342 H   0  0  0  0  0
    3.5945    1.0111    1.2864 H   0  0  0  0  0
    5.9936    1.2638    2.0245 H   0  0  0  0  0
    6.2031   -0.4747    1.9420 H   0  0  0  0  0
    4.3402   -0.7314    3.6831 H   0  0  0  0  0
    4.1577    0.9898    3.6908 H   0  0  0  0  0
    5.6934    2.4464    4.8009 H   0  0  0  0  0
    7.1508   -4.1071    5.0389 H   0  0  0  0  0
    9.8467   -3.7037    7.3543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672640

>  <PubChem CID>
53318746

>  <Formula>
C16H18F2N2O3

>  <Molecular Weight>
324.328000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <Isomeric SMILES>
CCC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F

>  <InChI Std. ID>
InChI=1S/C16H18F2N2O3/c1-2-16(6-7-16)5-3-4-9-8-10(21)23-15-11(9)14(22)19-13(20-15)12(17)18/h8,12H,2-7H2,1H3,(H,19,20,22)

>  <InChI Key>
AXWBLHOWESRPRK-UHFFFAOYSA-N

