
 CHEMBL1084613

 68 68  0  0  0  0  0  0  0  0999 V2000
   -0.1224    2.2435    1.2636 C   0  0  0  0  0
    0.6519    2.9908    0.1801 C   0  0  0  0  0
    0.1001    2.8210   -1.1822 N   0  0  0  0  0
    1.0159    3.3920   -2.1916 C   0  0  0  0  0
    2.3355    2.6328   -2.3232 C   0  0  0  0  0
   -1.2472    3.4271   -1.2707 C   0  0  0  0  0
   -1.9304    3.2943   -2.6307 C   0  0  0  0  0
    1.9135   -1.1529    1.5634 C   0  0  0  0  0
    3.3199   -1.0219    1.7571 O   0  0  0  0  0
    3.9311   -1.6032    0.6378 N   0  0  0  0  0
    5.1432   -1.0228    0.3184 C   0  0  0  0  0
    6.0931   -1.8259   -0.0663 N   0  0  0  0  0
    7.3273   -1.3243   -0.3946 C   0  0  0  0  0
    8.2218   -2.0744   -0.7808 O   0  0  0  0  0
    7.5378    0.0524   -0.3187 N   0  0  0  0  0
    6.5304    0.9061    0.0712 C   0  0  0  0  0
    5.3252    0.4441    0.3969 C   0  0  0  0  0
    8.8772    0.5350   -0.6523 C   0  0  0  0  0
    9.2873    0.3354   -2.1305 C   0  0  0  0  0
   10.2573    1.4846   -2.3355 C   0  0  0  0  0
    9.5988    2.5921   -1.5022 C   0  0  0  0  0
    9.0129    1.9445   -0.3543 O   0  0  0  0  0
   10.5259    3.7104   -1.0282 C   0  0  0  0  0
   11.6168    3.1678   -0.2852 O   0  0  0  0  0
   12.7422    4.1888    0.2408 P   0  0  0  0  0
   12.9887    5.3366   -0.6864 O   0  0  0  0  0
   12.3336    4.6069    1.9110 C   0  0  0  0  0
   12.1960    3.3908    3.1825 P   0  0  0  0  0
   11.2811    2.2308    2.9884 O   0  0  0  0  0
   13.6791    2.9405    3.5786 O   0  0  0  0  0
   11.8000    4.2149    4.5030 O   0  0  0  0  0
   14.0155    3.2177    0.3127 O   0  0  0  0  0
   11.5549    1.0957   -1.8799 O   0  0  0  0  0
    8.1849    0.4894   -3.0373 O   0  0  0  0  0
    0.4171    2.3102    2.2147 H   0  0  0  0  0
   -0.2279    1.1835    1.0123 H   0  0  0  0  0
   -1.1176    2.6648    1.4289 H   0  0  0  0  0
    1.6710    2.5934    0.2224 H   0  0  0  0  0
    0.7146    4.0543    0.4437 H   0  0  0  0  0
    1.2143    4.4514   -1.9866 H   0  0  0  0  0
    0.5579    3.3392   -3.1844 H   0  0  0  0  0
    2.9779    2.7560   -1.4476 H   0  0  0  0  0
    2.8934    3.0107   -3.1872 H   0  0  0  0  0
    2.1602    1.5636   -2.4825 H   0  0  0  0  0
   -1.2157    4.4875   -0.9903 H   0  0  0  0  0
   -1.9111    2.9239   -0.5595 H   0  0  0  0  0
   -1.4989    3.9759   -3.3702 H   0  0  0  0  0
   -2.9914    3.5514   -2.5393 H   0  0  0  0  0
   -1.8660    2.2705   -3.0123 H   0  0  0  0  0
    1.6334   -2.2071    1.4694 H   0  0  0  0  0
    1.5974   -0.5934    0.6778 H   0  0  0  0  0
    1.4087   -0.7364    2.4397 H   0  0  0  0  0
    4.0389   -2.6129    0.7286 H   0  0  0  0  0
    6.7452    1.9683    0.1100 H   0  0  0  0  0
    4.5046    1.0737    0.7077 H   0  0  0  0  0
    9.5966    0.0203   -0.0019 H   0  0  0  0  0
    9.7472   -0.6432   -2.3052 H   0  0  0  0  0
   10.3475    1.7884   -3.3839 H   0  0  0  0  0
    8.7657    3.0328   -2.0646 H   0  0  0  0  0
    9.9827    4.4029   -0.3769 H   0  0  0  0  0
   10.9166    4.2559   -1.8931 H   0  0  0  0  0
   11.3799    5.1454    1.8749 H   0  0  0  0  0
   13.0756    5.3403    2.2466 H   0  0  0  0  0
   13.7084    2.1412    4.1369 H   0  0  0  0  0
   11.5360    3.6397    5.2454 H   0  0  0  0  0
   14.3860    3.0297   -0.5721 H   0  0  0  0  0
   11.6970    1.4974   -0.9980 H   0  0  0  0  0
    7.6635   -0.3335   -2.9604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
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  7 47  1  0  0  0
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  9 10  1  0  0  0
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 25 32  1  0  0  0
 25 27  1  0  0  0
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 27 28  1  0  0  0
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 32 66  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084613

>  <PubChem CID>
46831687

>  <Formula>
C17H34N4O11P2

>  <Molecular Weight>
532.424000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCN(CC)CC.CONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.CONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H19N3O11P2.C6H15N/c1-23-13-7-2-3-14(11(17)12-7)10-9(16)8(15)6(25-10)4-24-27(21,22)5-26(18,19)20;1-4-7(5-2)6-3/h2-3,6,8-10,15-16H,4-5H2,1H3,(H,21,22)(H,12,13,17)(H2,18,19,20);4-6H2,1-3H3/t6-,8-,9-,10-;/m1./s1

>  <InChI Key>
FDAHZSCVHWONGQ-RQDZQORCSA-N

