
 CHEMBL217467

 46 47  0  0  0  0  0  0  0  0999 V2000
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    1.7089    5.3921    1.6355 O   0  0  0  0  0
    1.7212    3.3818    2.6707 N   0  0  0  0  0
    1.1457    2.2222    3.1162 C   0  0  0  0  0
    1.8088    1.3948    3.7356 O   0  0  0  0  0
   -0.2031    2.0754    2.8329 N   0  0  0  0  0
   -0.8344    0.8249    3.2479 C   0  0  0  0  0
   -1.3244    0.8096    4.7082 C   0  0  0  0  0
   -2.3510   -0.3082    4.6328 C   0  0  0  0  0
   -3.0112   -0.0163    3.2730 C   0  0  0  0  0
   -1.9731    0.5181    2.4147 O   0  0  0  0  0
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   -2.7520   -2.2580    2.3989 O   0  0  0  0  0
   -3.2136   -3.5046    1.4993 P   0  0  0  0  0
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    0.8637   -5.4020    0.2873 Cl  0  0  0  0  0
    0.0801   -6.5381    2.8398 Cl  0  0  0  0  0
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   -1.3469    5.5766    0.9747 Br  0  0  0  0  0
   -1.9907    2.8967    2.0763 H   0  0  0  0  0
    2.7105    3.4909    2.8375 H   0  0  0  0  0
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   -1.7205   -1.9989    3.8380 H   0  0  0  0  0
   -1.3002    2.7163    5.1145 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL217467

>  <PubChem CID>
11993891

>  <Formula>
C10H14BrCl2N2O14P3

>  <Molecular Weight>
629.947000

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

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)Br

>  <Isomeric SMILES>
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)Br

>  <InChI Std. ID>
InChI=1S/C10H14BrCl2N2O14P3/c11-3-1-15(9(19)14-7(3)18)8-6(17)5(16)4(28-8)2-27-32(25,26)29-31(23,24)10(12,13)30(20,21)22/h1,4-6,8,16-17H,2H2,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t4-,5-,6-,8-/m1/s1

>  <InChI Key>
KMOKHPPESJJVPB-UAKXSSHOSA-N

