
 CHEMBL3261363

 65 67  0  0  0  0  0  0  0  0999 V2000
   -6.6325   16.1747    2.4790 C   0  0  0  0  0
   -6.4610   17.4659    1.9748 C   0  0  0  0  0
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  -10.0712    8.8778    4.1080 N   0  0  0  0  0
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  -15.7569    3.7909   -4.2797 P   0  0  0  0  0
  -14.9445    3.4745   -5.4829 O   0  0  0  0  0
  -16.6030    2.5788   -3.6789 O   0  0  0  0  0
  -16.9572    4.7860   -4.6403 O   0  0  0  0  0
  -14.1545    7.6677    2.4044 O   0  0  0  0  0
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   -5.0296   19.2714    1.4737 F   0  0  0  0  0
   -7.6309   15.7427    2.4918 H   0  0  0  0  0
   -7.3072   18.0332    1.6011 H   0  0  0  0  0
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   -3.3849   15.4857    3.2630 H   0  0  0  0  0
   -5.1406   13.3549    2.8810 H   0  0  0  0  0
   -6.7730   13.7499    3.3916 H   0  0  0  0  0
   -5.8865   14.6275    5.5747 H   0  0  0  0  0
   -4.2474   14.1779    5.0896 H   0  0  0  0  0
   -5.0986   12.4314    6.5194 H   0  0  0  0  0
   -5.0147   11.7738    4.8621 H   0  0  0  0  0
   -7.1366   10.8033    6.9970 H   0  0  0  0  0
   -9.5604    9.8762    2.3103 H   0  0  0  0  0
   -7.7315   11.1661    3.3572 H   0  0  0  0  0
  -11.1691    7.1147    3.8667 H   0  0  0  0  0
  -13.1136    8.1326    4.6204 H   0  0  0  0  0
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  -11.5772    8.5804   -0.4943 H   0  0  0  0  0
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  -14.3706    1.8105   -1.9136 H   0  0  0  0  0
  -17.4297    2.9109   -3.2807 H   0  0  0  0  0
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  -14.9514    7.8150    2.9448 H   0  0  0  0  0
  -12.1450    9.9950    5.3244 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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 40  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
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 30 32  1  0  0  0
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 32 61  1  0  0  0
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 39 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261363

>  <PubChem CID>
90656214

>  <Formula>
C18H25FN3O15P3

>  <Molecular Weight>
635.324000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-[4-[3-(4-fluorophenyl)propoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F

>  <InChI Std. ID>
InChI=1S/C18H25FN3O15P3/c19-12-5-3-11(4-6-12)2-1-9-33-21-14-7-8-22(18(25)20-14)17-16(24)15(23)13(35-17)10-34-39(29,30)37-40(31,32)36-38(26,27)28/h3-8,13,15-17,23-24H,1-2,9-10H2,(H,29,30)(H,31,32)(H,20,21,25)(H2,26,27,28)/t13-,15-,16-,17-/m1/s1

>  <InChI Key>
CHNFEKRMOKHRTP-MWQQHZPXSA-N

