
 CHEMBL3220050

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4246   -3.2192   -1.3037 C   0  0  0  0  0
   -6.1024   -4.2959   -1.8828 C   0  0  0  0  0
   -6.6879   -4.1473   -3.1464 C   0  0  0  0  0
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   -5.4851    0.2972   -1.3133 O   0  0  0  0  0
   -4.7728    1.3814   -0.7753 N   0  0  0  0  0
   -5.5947    2.4569   -0.4940 C   0  0  0  0  0
   -5.1467    3.6332   -0.8224 N   0  0  0  0  0
   -5.9042    4.7509   -0.5754 C   0  0  0  0  0
   -5.4788    5.8708   -0.8588 O   0  0  0  0  0
   -7.1749    4.5934   -0.0229 N   0  0  0  0  0
   -7.6422    3.3532    0.3464 C   0  0  0  0  0
   -6.9109    2.2574    0.1532 C   0  0  0  0  0
   -7.9259    5.8157    0.2498 C   0  0  0  0  0
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  -10.2319    6.1761    0.3804 C   0  0  0  0  0
   -9.1107    5.5449    1.0386 O   0  0  0  0  0
  -11.2623    6.5930    1.4155 C   0  0  0  0  0
  -12.3515    7.2672    0.8055 O   0  0  0  0  0
  -13.4990    7.7781    1.8124 P   0  0  0  0  0
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  -12.7576    9.0108    2.5178 O   0  0  0  0  0
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  -15.9027    9.1351    1.4084 P   0  0  0  0  0
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   -8.8159    5.7072   -2.0647 O   0  0  0  0  0
   -7.4076   -5.2733   -3.7539 N   0  0  0  0  0
   -7.9157   -5.0986   -4.8708 O   0  0  0  0  0
   -7.4642   -6.3334   -3.1141 O   0  0  0  0  0
   -4.9757   -3.3457   -0.3198 H   0  0  0  0  0
   -6.1664   -5.2366   -1.3378 H   0  0  0  0  0
   -7.0433   -2.8004   -4.8165 H   0  0  0  0  0
   -5.8482   -0.9165   -3.7852 H   0  0  0  0  0
   -3.7183   -0.5909   -1.9682 H   0  0  0  0  0
   -4.2688   -1.0684   -0.3381 H   0  0  0  0  0
   -4.0104    1.6928   -1.3773 H   0  0  0  0  0
   -8.6204    3.2879    0.8172 H   0  0  0  0  0
   -7.2253    1.2656    0.4406 H   0  0  0  0  0
   -7.2963    6.4665    0.8694 H   0  0  0  0  0
   -7.6278    7.2672   -1.3910 H   0  0  0  0  0
  -10.3153    7.6295   -1.2488 H   0  0  0  0  0
  -10.6835    5.4299   -0.2865 H   0  0  0  0  0
  -10.8064    7.2323    2.1791 H   0  0  0  0  0
  -11.6304    5.7001    1.9325 H   0  0  0  0  0
  -12.4257    9.6619    1.8738 H   0  0  0  0  0
  -16.1865   10.8305    2.6926 H   0  0  0  0  0
  -17.1774    9.1253   -0.3233 H   0  0  0  0  0
   -8.8533    8.1533    1.1511 H   0  0  0  0  0
   -8.1693    4.9839   -2.1036 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  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
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 48  1  0  0  0
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 20 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
CHEMBL3220050

>  <PubChem CID>
90666793

>  <Formula>
C16H20N4O14P2

>  <Molecular Weight>
554.298000

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

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC(=CC=C1CONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)[N+](=O)[O-]

>  <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)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H20N4O14P2/c21-13-11(8-32-36(29,30)34-35(26,27)28)33-15(14(13)22)19-6-5-12(17-16(19)23)18-31-7-9-1-3-10(4-2-9)20(24)25/h1-6,11,13-15,21-22H,7-8H2,(H,29,30)(H,17,18,23)(H2,26,27,28)/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
HFBYGNURQMHJFJ-NMFUWQPSSA-N

