
 CHEMBL612119

 55 56  0  0  0  0  0  0  0  0999 V2000
    8.2782   -8.7717   -3.4645 C   0  0  0  0  0
    7.7893   -8.0150   -2.3925 C   0  0  0  0  0
    6.4288   -7.7212   -2.3153 C   0  0  0  0  0
    5.5618   -8.1282   -3.3356 C   0  0  0  0  0
    6.0340   -8.8892   -4.4048 C   0  0  0  0  0
    7.3903   -9.2188   -4.4522 C   0  0  0  0  0
    7.8821  -10.0631   -5.5362 N   0  0  0  0  0
    7.1044  -10.9126   -5.9965 O   0  0  0  0  0
    9.0450   -9.8791   -5.9184 O   0  0  0  0  0
    5.8328   -7.0649   -1.2799 O   0  0  0  0  0
    6.3652   -6.9165    0.2227 P   0  0  0  0  0
    5.2860   -6.7647    1.2476 O   0  0  0  0  0
    7.1992   -8.2590    0.5249 O   0  0  0  0  0
    7.4760   -5.7852    0.2518 O   0  0  0  0  0
    7.1105   -4.2489    0.0959 P   0  0  0  0  0
    6.3370   -3.8812   -1.1244 O   0  0  0  0  0
    6.3233   -3.8741    1.4364 O   0  0  0  0  0
    8.4975   -3.4664    0.2867 O   0  0  0  0  0
    8.4451   -2.0507    0.2446 C   0  0  0  0  0
    9.8028   -1.4732    0.6113 C   0  0  0  0  0
   10.9381   -1.8632   -0.3321 C   0  0  0  0  0
   11.9551   -0.7752   -0.0386 C   0  0  0  0  0
   11.0494    0.4537    0.2434 C   0  0  0  0  0
    9.7415   -0.0374    0.6091 O   0  0  0  0  0
   11.5520    1.3885    1.2591 N   0  0  0  0  0
   10.8108    1.6971    2.3862 C   0  0  0  0  0
   11.2245    2.5888    3.2880 C   0  0  0  0  0
   12.5046    3.2752    3.0708 C   0  0  0  0  0
   12.9238    4.1041    3.8680 O   0  0  0  0  0
   13.1771    2.9271    1.9364 N   0  0  0  0  0
   12.7698    2.0047    1.0105 C   0  0  0  0  0
   13.4825    1.7339    0.0458 O   0  0  0  0  0
   12.7445   -1.1746    1.0882 O   0  0  0  0  0
   10.5337   -1.7901   -1.7009 O   0  0  0  0  0
   -1.0834    2.2908    4.6928 N   0  0  0  0  0
    9.3359   -9.0232   -3.5057 H   0  0  0  0  0
    8.4849   -7.6897   -1.6228 H   0  0  0  0  0
    4.5056   -7.8756   -3.2807 H   0  0  0  0  0
    5.3436   -9.2219   -5.1770 H   0  0  0  0  0
    6.9294   -8.6268    1.3876 H   0  0  0  0  0
    5.4397   -3.5065    1.2355 H   0  0  0  0  0
    7.6943   -1.6841    0.9549 H   0  0  0  0  0
    8.1248   -1.7192   -0.7491 H   0  0  0  0  0
   10.0643   -1.7823    1.6323 H   0  0  0  0  0
   11.2947   -2.8770   -0.1213 H   0  0  0  0  0
   12.6295   -0.5943   -0.8826 H   0  0  0  0  0
   10.9122    1.0194   -0.6870 H   0  0  0  0  0
    9.8611    1.1888    2.5257 H   0  0  0  0  0
   10.6577    2.8425    4.1735 H   0  0  0  0  0
   14.0607    3.3829    1.7725 H   0  0  0  0  0
   13.4794   -0.5342    1.1394 H   0  0  0  0  0
   11.1568   -2.3360   -2.2137 H   0  0  0  0  0
   -0.6818    1.4390    5.0819 H   0  0  0  0  0
   -1.9202    2.4824    5.2419 H   0  0  0  0  0
   -1.4107    2.0466    3.7593 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 33  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 47  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 33 51  1  0  0  0
 34 52  1  0  0  0
 35 53  1  0  0  0
 35 54  1  0  0  0
 35 55  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL612119

>  <PubChem CID>
44627801

>  <Formula>
C15H20N4O14P2

>  <Molecular Weight>
542.287000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-nitrophenyl) hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O.N

>  <Isomeric SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O.N

>  <InChI Std. ID>
InChI=1S/C15H17N3O14P2.H3N/c19-11-5-6-17(15(22)16-11)14-13(21)12(20)10(30-14)7-29-33(25,26)32-34(27,28)31-9-3-1-8(2-4-9)18(23)24;/h1-6,10,12-14,20-21H,7H2,(H,25,26)(H,27,28)(H,16,19,22);1H3/t10-,12-,13-,14-;/m1./s1

>  <InChI Key>
RRIGBJNTHODANE-VNQMUNOFSA-N

