
 CHEMBL1765117

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.5994    5.1077    5.9400 C   0  0  0  0  0
    3.7673    4.6743    4.9897 C   0  0  0  0  0
    2.5206    4.1595    5.2888 N   0  0  0  0  0
    2.0519    4.1195    6.5963 C   0  0  0  0  0
    0.8953    3.8198    6.8887 O   0  0  0  0  0
    2.9473    4.4826    7.5653 N   0  0  0  0  0
    4.1824    5.0182    7.3479 C   0  0  0  0  0
    4.9061    5.4182    8.2510 O   0  0  0  0  0
    1.5889    3.7201    4.2462 C   0  0  0  0  0
    0.5306    4.7720    3.8499 C   0  0  0  0  0
    1.0945    5.3026    2.5454 C   0  0  0  0  0
    1.7566    4.0734    1.9359 C   0  0  0  0  0
    2.3092    3.3400    3.0517 O   0  0  0  0  0
    0.8511    3.1546    1.1038 C   0  0  0  0  0
   -0.2832    2.7143    1.8386 O   0  0  0  0  0
   -1.1775    1.5651    1.1588 P   0  0  0  0  0
   -1.4327    1.7254   -0.2998 O   0  0  0  0  0
   -0.3313    0.2465    1.4825 O   0  0  0  0  0
   -2.4580    1.4441    2.0956 O   0  0  0  0  0
   -3.7350    0.5242    1.7923 P   0  0  0  0  0
   -4.5891    1.0467    0.6765 O   0  0  0  0  0
   -3.1922   -1.1374    1.7177 C   0  0  0  0  0
   -2.2638   -1.1367    0.7163 F   0  0  0  0  0
   -2.4982   -1.3053    2.8766 F   0  0  0  0  0
   -4.0562   -2.6474    1.5180 P   0  0  0  0  0
   -5.2443   -2.9463    2.3778 O   0  0  0  0  0
   -4.4520   -2.8164   -0.0342 O   0  0  0  0  0
   -2.9928   -3.8568    1.6337 O   0  0  0  0  0
   -4.5425    0.7093    3.1836 O   0  0  0  0  0
    0.1122    5.9087    1.7207 O   0  0  0  0  0
    0.3077    5.8362    4.7757 O   0  0  0  0  0
    5.5749    5.5251    5.7310 H   0  0  0  0  0
    4.0549    4.7243    3.9441 H   0  0  0  0  0
    2.6246    4.4543    8.5202 H   0  0  0  0  0
    1.0802    2.8186    4.6093 H   0  0  0  0  0
   -0.4431    4.3008    3.6830 H   0  0  0  0  0
    1.8552    6.0646    2.7578 H   0  0  0  0  0
    2.5928    4.3788    1.2965 H   0  0  0  0  0
    1.4244    2.2721    0.7976 H   0  0  0  0  0
    0.5065    3.6768    0.2055 H   0  0  0  0  0
   -0.5085   -0.4567    0.8233 H   0  0  0  0  0
   -5.0865   -3.5402   -0.1951 H   0  0  0  0  0
   -3.4188   -4.7218    1.7833 H   0  0  0  0  0
   -4.9915    1.5766    3.2282 H   0  0  0  0  0
   -0.3307    6.5772    2.2783 H   0  0  0  0  0
    0.0504    5.4148    5.6211 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 29  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
 30 45  1  0  0  0
 31 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1765117

>  <PubChem CID>
11606036

>  <Formula>
C10H15F2N2O14P3

>  <Molecular Weight>
518.148000

>  <IUPAC Name>
[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

>  <XlogP>
-5.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H15F2N2O14P3/c11-10(12,29(19,20)21)30(22,23)28-31(24,25)26-3-4-6(16)7(17)8(27-4)14-2-1-5(15)13-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,22,23)(H,24,25)(H,13,15,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
GMYHHUUHBVBEKO-XVFCMESISA-N

