
 CHEMBL3220048

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7443    2.3247   -1.3232 C   0  0  0  0  0
    2.0002    2.8997   -1.5323 C   0  0  0  0  0
    2.5021    3.8173   -0.6124 C   0  0  0  0  0
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   -2.3535    3.0216    0.2789 O   0  0  0  0  0
   -3.5997    2.3755    0.2848 N   0  0  0  0  0
   -4.6734    3.2415    0.2158 C   0  0  0  0  0
   -5.7405    2.8884    0.8726 N   0  0  0  0  0
   -6.8552    3.6856    0.8567 C   0  0  0  0  0
   -7.8752    3.3449    1.4516 O   0  0  0  0  0
   -6.7983    4.9137    0.1959 N   0  0  0  0  0
   -5.6825    5.2777   -0.5253 C   0  0  0  0  0
   -4.6068    4.4941   -0.5704 C   0  0  0  0  0
   -8.0090    5.7291    0.2135 C   0  0  0  0  0
   -8.4847    6.1871    1.6167 C   0  0  0  0  0
   -9.1554    7.5118    1.2852 C   0  0  0  0  0
   -8.1772    8.0628    0.2541 C   0  0  0  0  0
   -7.8594    6.9293   -0.5895 O   0  0  0  0  0
   -8.7136    9.2169   -0.5844 C   0  0  0  0  0
   -7.6339    9.7672   -1.3327 O   0  0  0  0  0
   -7.9480   11.0434   -2.2489 P   0  0  0  0  0
   -9.1309   10.9387   -3.1540 O   0  0  0  0  0
   -8.0491   12.2135   -1.1613 O   0  0  0  0  0
   -6.5829   11.3559   -2.9930 O   0  0  0  0  0
   -6.5056   12.4746   -4.1135 P   0  0  0  0  0
   -6.7482   13.8770   -3.6830 O   0  0  0  0  0
   -5.0497   12.2597   -4.7394 O   0  0  0  0  0
   -7.4361   11.9519   -5.2980 O   0  0  0  0  0
  -10.4610    7.3118    0.7376 O   0  0  0  0  0
   -7.3925    6.4495    2.5120 O   0  0  0  0  0
    4.2032    4.5924   -0.8937 Br  0  0  0  0  0
    0.3675    1.6064   -2.0487 H   0  0  0  0  0
    2.5768    2.6240   -2.4114 H   0  0  0  0  0
    2.1500    4.8788    1.2354 H   0  0  0  0  0
   -0.0658    3.8650    1.6073 H   0  0  0  0  0
   -1.2872    1.3612    0.9198 H   0  0  0  0  0
   -1.6480    1.4107   -0.8259 H   0  0  0  0  0
   -3.7234    1.7257    1.0609 H   0  0  0  0  0
   -5.7056    6.2175   -1.0691 H   0  0  0  0  0
   -3.7147    4.7320   -1.1326 H   0  0  0  0  0
   -8.8067    5.1483   -0.2674 H   0  0  0  0  0
   -9.1614    5.4676    2.0868 H   0  0  0  0  0
   -9.2457    8.1758    2.1503 H   0  0  0  0  0
   -7.2370    8.3664    0.7333 H   0  0  0  0  0
   -9.1297    9.9975    0.0608 H   0  0  0  0  0
   -9.4787    8.8733   -1.2875 H   0  0  0  0  0
   -7.2306   12.3292   -0.6473 H   0  0  0  0  0
   -4.8338   12.9727   -5.3660 H   0  0  0  0  0
   -8.3892   11.9773   -5.0673 H   0  0  0  0  0
  -10.3805    6.9414   -0.1603 H   0  0  0  0  0
   -6.9573    5.5926    2.6780 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
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 15 16  2  0  0  0
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 17 21  1  0  0  0
 17 18  1  0  0  0
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 18 33  1  0  0  0
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 19 20  1  0  0  0
 19 32  1  0  0  0
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 24 25  2  0  0  0
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 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220048

>  <PubChem CID>
90666791

>  <Formula>
C16H20BrN3O12P2

>  <Molecular Weight>
588.197000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-[4-[(4-bromophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=CC=C1CONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1CONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Br

>  <InChI Std. ID>
InChI=1S/C16H20BrN3O12P2/c17-10-3-1-9(2-4-10)7-29-19-12-5-6-20(16(23)18-12)15-14(22)13(21)11(31-15)8-30-34(27,28)32-33(24,25)26/h1-6,11,13-15,21-22H,7-8H2,(H,27,28)(H,18,19,23)(H2,24,25,26)/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
IWXAQKCGEZAJBX-NMFUWQPSSA-N

