
 CHEMBL605786

 50 51  0  0  0  0  0  0  0  0999 V2000
    5.1828    6.6195    5.8906 C   0  0  0  0  0
    5.8304    6.3299    4.5433 C   0  0  0  0  0
    5.0333    5.3323    3.7559 C   0  0  0  0  0
    4.1227    5.6778    2.8378 C   0  0  0  0  0
    3.3631    4.7491    2.1549 N   0  0  0  0  0
    3.4930    3.3911    2.4002 C   0  0  0  0  0
    2.7362    2.5460    1.9227 O   0  0  0  0  0
    4.5030    3.0322    3.2484 N   0  0  0  0  0
    5.2675    3.8878    3.9888 C   0  0  0  0  0
    6.0858    3.4827    4.8065 O   0  0  0  0  0
    2.3242    5.1504    1.2063 C   0  0  0  0  0
    0.8996    5.1918    1.7877 C   0  0  0  0  0
    0.7799    6.6456    2.2044 C   0  0  0  0  0
    1.5496    7.3661    1.1021 C   0  0  0  0  0
    2.6048    6.4625    0.6865 O   0  0  0  0  0
    0.7216    7.7451   -0.1278 C   0  0  0  0  0
    1.5624    8.4882   -1.0067 O   0  0  0  0  0
    0.9384    9.1689   -2.3119 P   0  0  0  0  0
    1.9278    9.8229   -3.2165 O   0  0  0  0  0
    0.2276    7.9348   -3.0517 O   0  0  0  0  0
   -0.2725   10.0709   -1.8373 O   0  0  0  0  0
   -0.1024   11.3730   -0.9460 P   0  0  0  0  0
    0.5950   12.5459   -1.5481 O   0  0  0  0  0
   -1.6160   11.7113   -0.5409 O   0  0  0  0  0
    0.5290   10.8744    0.4230 O   0  0  0  0  0
    0.9577   11.9273    1.5257 P   0  0  0  0  0
   -0.0966   12.8835    1.9608 O   0  0  0  0  0
    1.5610   11.0229    2.6960 O   0  0  0  0  0
    2.2720   12.6105    0.9380 O   0  0  0  0  0
   -0.5729    7.0539    2.3373 O   0  0  0  0  0
    0.6218    4.3177    2.8772 O   0  0  0  0  0
    5.7749    7.3544    6.4449 H   0  0  0  0  0
    5.1077    5.7142    6.5021 H   0  0  0  0  0
    4.1737    7.0278    5.7638 H   0  0  0  0  0
    6.8559    5.9725    4.6903 H   0  0  0  0  0
    5.9158    7.2696    3.9833 H   0  0  0  0  0
    3.9388    6.7265    2.6227 H   0  0  0  0  0
    4.6208    2.0482    3.4313 H   0  0  0  0  0
    2.3516    4.4501    0.3628 H   0  0  0  0  0
    0.1631    4.9760    1.0042 H   0  0  0  0  0
    1.2692    6.8028    3.1737 H   0  0  0  0  0
    2.0330    8.2674    1.4962 H   0  0  0  0  0
   -0.1416    8.3544    0.1524 H   0  0  0  0  0
    0.3767    6.8518   -0.6572 H   0  0  0  0  0
    0.7768    7.6470   -3.8056 H   0  0  0  0  0
   -1.7174   12.6076   -0.1641 H   0  0  0  0  0
    1.7996   11.5619    3.4713 H   0  0  0  0  0
    2.0840   13.2331    0.2041 H   0  0  0  0  0
   -0.9664    6.4605    3.0073 H   0  0  0  0  0
    0.9173    3.4233    2.6073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605786

>  <PubChem CID>
56664091

>  <Formula>
C11H19N2O15P3

>  <Molecular Weight>
512.193000

>  <IUPAC Name>
[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H19N2O15P3/c1-2-5-3-13(11(17)12-9(5)16)10-8(15)7(14)6(26-10)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8,10,14-15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)

>  <InChI Key>
OUVPELULKJELEV-UHFFFAOYSA-N

