
 CHEMBL1765118

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.9214   -6.3247    2.8830 C   0  0  0  0  0
    4.4092   -5.3032    3.6967 C   0  0  0  0  0
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    4.4432   -1.1407    2.1141 C   0  0  0  0  0
    5.3324   -0.7646    1.0242 N   0  0  0  0  0
    5.0051    0.3337    0.2551 C   0  0  0  0  0
    4.0993    1.1256    0.4971 O   0  0  0  0  0
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    6.8876   -0.2427   -1.1573 C   0  0  0  0  0
    7.2060   -1.2878   -0.3159 N   0  0  0  0  0
    6.4487   -1.5656    0.8157 C   0  0  0  0  0
    6.7520   -2.4694    1.6018 O   0  0  0  0  0
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    7.8287   -3.5162   -0.8571 O   0  0  0  0  0
    8.7218   -5.7749   -0.7252 C   0  0  0  0  0
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   12.5675   -9.3956   -0.2003 P   0  0  0  0  0
   12.0854  -10.5387   -1.0440 O   0  0  0  0  0
   13.9448   -8.4875   -0.7814 C   0  0  0  0  0
   13.4786   -7.8646   -1.8986 F   0  0  0  0  0
   14.1656   -7.5375    0.1602 F   0  0  0  0  0
   15.5459   -8.9885   -1.2892 P   0  0  0  0  0
   16.3471   -9.8768   -0.3899 O   0  0  0  0  0
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    9.2909   -1.9686    1.6475 O   0  0  0  0  0
    4.0303   -7.3625    3.1870 H   0  0  0  0  0
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    4.6694   -3.2083    3.9784 H   0  0  0  0  0
    2.6783   -4.4546    0.3398 H   0  0  0  0  0
    2.9076   -6.8062    1.0437 H   0  0  0  0  0
    5.0325   -1.4407    2.9803 H   0  0  0  0  0
    3.8047   -0.3067    2.4236 H   0  0  0  0  0
    5.5881    1.3879   -1.5723 H   0  0  0  0  0
    7.5094   -0.0890   -2.0349 H   0  0  0  0  0
    8.6837   -1.8807   -1.6652 H   0  0  0  0  0
   10.3074   -1.5125   -0.0563 H   0  0  0  0  0
   10.5590   -4.0608    0.9357 H   0  0  0  0  0
    8.1815   -4.5050    0.9209 H   0  0  0  0  0
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    7.7234   -6.2255   -0.7395 H   0  0  0  0  0
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   14.7531   -9.1496   -3.3434 H   0  0  0  0  0
   17.3377   -7.9040   -1.8166 H   0  0  0  0  0
   12.2692  -10.6030    1.5909 H   0  0  0  0  0
   10.2911   -3.5150   -1.8697 H   0  0  0  0  0
    8.4361   -2.3844    1.8934 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
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 29 30  2  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 34 37  1  0  0  0
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 34 35  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1765118

>  <PubChem CID>
52952604

>  <Formula>
C18H21F2N2O15P3

>  <Molecular Weight>
636.283000

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

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H21F2N2O15P3/c19-18(20,38(28,29)30)39(31,32)37-40(33,34)35-9-12-14(25)15(26)16(36-12)21-7-6-13(24)22(17(21)27)8-11(23)10-4-2-1-3-5-10/h1-7,12,14-16,25-26H,8-9H2,(H,31,32)(H,33,34)(H2,28,29,30)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
CSVGAEIOFXFKIT-DTZQCDIJSA-N

