
 CHEMBL1084020

 66 66  0  0  0  0  0  0  0  0999 V2000
    0.2969    1.4373   -0.3257 C   0  0  0  0  0
    1.2773    2.2377    0.5273 C   0  0  0  0  0
    2.1070    3.1585   -0.2664 N   0  0  0  0  0
    3.0793    2.4420   -1.1120 C   0  0  0  0  0
    2.9741    2.9245   -2.5528 C   0  0  0  0  0
    2.7616    4.1316    0.6279 C   0  0  0  0  0
    3.4465    5.2770   -0.1093 C   0  0  0  0  0
    2.2122   -1.4785    1.6122 C   0  0  0  0  0
    3.4882   -1.9566    1.1922 O   0  0  0  0  0
    3.8725   -1.1832    0.0859 N   0  0  0  0  0
    5.0966   -0.5626    0.2624 C   0  0  0  0  0
    5.9318   -0.5849   -0.7334 N   0  0  0  0  0
    7.1614    0.0207   -0.6201 C   0  0  0  0  0
    7.9396    0.0252   -1.5738 O   0  0  0  0  0
    7.5119    0.6162    0.5941 N   0  0  0  0  0
    6.6100    0.6756    1.6339 C   0  0  0  0  0
    5.4055    0.1214    1.5373 C   0  0  0  0  0
    8.7707    1.3387    0.7176 C   0  0  0  0  0
   10.1186    0.5967    0.5373 C   0  0  0  0  0
   11.0072    1.7214    0.0019 C   0  0  0  0  0
   10.0199    2.5243   -0.8528 C   0  0  0  0  0
    8.7525    2.4691   -0.1705 O   0  0  0  0  0
   10.3859    3.9861   -1.0736 C   0  0  0  0  0
   11.7229    4.1116   -1.5246 O   0  0  0  0  0
   12.5297    5.4066   -1.0009 P   0  0  0  0  0
   11.7289    6.6597   -1.0846 O   0  0  0  0  0
   12.8841    4.9218    0.4843 O   0  0  0  0  0
   13.8992    5.3184   -1.7917 O   0  0  0  0  0
   14.9226    6.5178   -1.8926 P   0  0  0  0  0
   14.4938    7.8079   -2.4924 O   0  0  0  0  0
   15.7297    6.5907   -0.5217 O   0  0  0  0  0
   16.0882    5.8953   -2.8047 O   0  0  0  0  0
   11.5691    2.5174    1.0601 O   0  0  0  0  0
   10.1324   -0.4986   -0.3741 O   0  0  0  0  0
   -0.3628    0.8494    0.3214 H   0  0  0  0  0
    0.8026    0.7384   -0.9978 H   0  0  0  0  0
   -0.3315    2.1010   -0.9288 H   0  0  0  0  0
    1.9037    1.5625    1.1209 H   0  0  0  0  0
    0.6691    2.8116    1.2381 H   0  0  0  0  0
    2.9031    1.3607   -1.1125 H   0  0  0  0  0
    4.1081    2.5612   -0.7504 H   0  0  0  0  0
    1.9673    2.7589   -2.9511 H   0  0  0  0  0
    3.6786    2.3734   -3.1842 H   0  0  0  0  0
    3.2065    3.9894   -2.6458 H   0  0  0  0  0
    3.4829    3.6321    1.2874 H   0  0  0  0  0
    2.0035    4.5892    1.2764 H   0  0  0  0  0
    4.3136    4.9351   -0.6818 H   0  0  0  0  0
    3.8026    6.0216    0.6105 H   0  0  0  0  0
    2.7517    5.7780   -0.7914 H   0  0  0  0  0
    1.5227   -1.3766    0.7682 H   0  0  0  0  0
    2.3254   -0.5206    2.1282 H   0  0  0  0  0
    1.7941   -2.1991    2.3202 H   0  0  0  0  0
    3.8797   -1.7326   -0.7739 H   0  0  0  0  0
    6.8988    1.2069    2.5351 H   0  0  0  0  0
    4.6650    0.1647    2.3211 H   0  0  0  0  0
    8.8064    1.7881    1.7190 H   0  0  0  0  0
   10.4669    0.2095    1.5004 H   0  0  0  0  0
   11.8426    1.3511   -0.6006 H   0  0  0  0  0
    9.8978    2.0236   -1.8212 H   0  0  0  0  0
   10.2319    4.5501   -0.1449 H   0  0  0  0  0
    9.7177    4.4318   -1.8180 H   0  0  0  0  0
   12.8473    3.9465    0.5827 H   0  0  0  0  0
   16.4748    5.9633   -0.5304 H   0  0  0  0  0
   16.0309    6.2884   -3.6980 H   0  0  0  0  0
   10.8425    2.8998    1.5877 H   0  0  0  0  0
    9.4978   -0.3197   -1.1035 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
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 19 34  1  0  0  0
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 20 21  1  0  0  0
 20 33  1  0  0  0
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 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
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 33 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084020

>  <PubChem CID>
46831382

>  <Formula>
C16H32N4O12P2

>  <Molecular Weight>
534.396000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

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

>  <InChI Std. ID>
InChI=1S/C10H17N3O12P2.C6H15N/c1-22-12-6-2-3-13(10(16)11-6)9-8(15)7(14)5(24-9)4-23-27(20,21)25-26(17,18)19;1-4-7(5-2)6-3/h2-3,5,7-9,14-15H,4H2,1H3,(H,20,21)(H,11,12,16)(H2,17,18,19);4-6H2,1-3H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
QSIXIKNWMURNPT-BKZSBQMKSA-N

