
 CHEMBL612065

 72 72  0  0  0  0  0  0  0  0999 V2000
    1.1952   -1.8548    2.2455 C   0  0  0  0  0
    2.6970   -2.1315    2.2606 C   0  0  0  0  0
    3.5286   -0.9337    2.4534 N   0  0  0  0  0
    3.1940   -0.1545    3.6596 C   0  0  0  0  0
    3.3665   -0.8710    4.9974 C   0  0  0  0  0
    4.9709   -1.2326    2.4037 C   0  0  0  0  0
    5.4409   -1.7992    1.0672 C   0  0  0  0  0
   -2.5646    1.3054   -0.2922 C   0  0  0  0  0
   -1.5284    2.0082   -0.7550 C   0  0  0  0  0
   -1.0163    3.1008   -0.0774 N   0  0  0  0  0
   -1.5400    3.4978    1.1462 C   0  0  0  0  0
   -1.1369    4.4635    1.7952 O   0  0  0  0  0
   -2.5952    2.7586    1.6138 N   0  0  0  0  0
   -3.1890    1.7120    0.9761 C   0  0  0  0  0
   -4.1799    1.1353    1.4057 O   0  0  0  0  0
    0.0931    3.8469   -0.6747 C   0  0  0  0  0
   -0.1842    5.3080   -1.0965 C   0  0  0  0  0
    1.2305    5.8641   -1.1012 C   0  0  0  0  0
    1.8563    5.1439    0.1038 C   0  0  0  0  0
    1.2191    3.8538    0.2210 O   0  0  0  0  0
    3.3674    4.9653    0.0204 C   0  0  0  0  0
    3.9893    6.2203   -0.2008 O   0  0  0  0  0
    5.5877    6.2280   -0.3204 P   0  0  0  0  0
    6.3245    5.3551    0.6376 O   0  0  0  0  0
    5.8029    5.7131   -1.8272 O   0  0  0  0  0
    6.0252    7.7494   -0.4136 O   0  0  0  0  0
    5.8343    8.7598    0.7960 P   0  0  0  0  0
    4.4391    8.9455    1.2956 O   0  0  0  0  0
    6.8622    8.2291    1.8974 O   0  0  0  0  0
    6.5509   10.1087    0.2816 O   0  0  0  0  0
    6.3156   11.3207    1.0116 C   0  0  0  0  0
    6.9502   11.2652    2.4067 C   0  0  0  0  0
    6.2896   10.2990    3.2333 O   0  0  0  0  0
    6.9291   12.4680    0.2058 C   0  0  0  0  0
    6.2605   12.6021   -1.0460 O   0  0  0  0  0
    1.8656    5.5118   -2.3340 O   0  0  0  0  0
   -0.9900    6.0841   -0.2073 O   0  0  0  0  0
    0.6544   -2.7585    1.9451 H   0  0  0  0  0
    0.9454   -1.0633    1.5310 H   0  0  0  0  0
    0.8223   -1.5665    3.2329 H   0  0  0  0  0
    2.9271   -2.5741    1.2850 H   0  0  0  0  0
    2.9196   -2.8960    3.0140 H   0  0  0  0  0
    2.1647    0.2148    3.5843 H   0  0  0  0  0
    3.8052    0.7575    3.6736 H   0  0  0  0  0
    2.7746   -1.7892    5.0510 H   0  0  0  0  0
    3.0329   -0.2188    5.8114 H   0  0  0  0  0
    4.4143   -1.1217    5.1887 H   0  0  0  0  0
    5.2609   -1.9266    3.2014 H   0  0  0  0  0
    5.5306   -0.3026    2.5661 H   0  0  0  0  0
    5.0963   -2.8276    0.9199 H   0  0  0  0  0
    6.5356   -1.8175    1.0359 H   0  0  0  0  0
    5.0911   -1.1879    0.2293 H   0  0  0  0  0
   -2.9822    0.4507   -0.8067 H   0  0  0  0  0
   -1.0550    1.7302   -1.6924 H   0  0  0  0  0
   -3.0081    3.0609    2.4826 H   0  0  0  0  0
    0.4448    3.3017   -1.5611 H   0  0  0  0  0
   -0.6637    5.3388   -2.0799 H   0  0  0  0  0
    1.2665    6.9528   -0.9882 H   0  0  0  0  0
    1.6064    5.7021    1.0149 H   0  0  0  0  0
    3.6332    4.2713   -0.7857 H   0  0  0  0  0
    3.7390    4.5256    0.9526 H   0  0  0  0  0
    6.6612    5.2530   -1.8985 H   0  0  0  0  0
    6.7479    8.7531    2.7251 H   0  0  0  0  0
    5.2307   11.4581    1.0819 H   0  0  0  0  0
    6.8981   12.2332    2.9145 H   0  0  0  0  0
    7.9993   10.9593    2.3390 H   0  0  0  0  0
    5.3839   10.6325    3.4030 H   0  0  0  0  0
    7.9889   12.2864   -0.0029 H   0  0  0  0  0
    6.8339   13.4195    0.7381 H   0  0  0  0  0
    6.3200   11.7327   -1.4843 H   0  0  0  0  0
    2.7084    6.0048   -2.3648 H   0  0  0  0  0
   -0.8600    5.7438    0.7052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 37  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 21  1  0  0  0
 19 59  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
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 35 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL612065

>  <PubChem CID>
44627691

>  <Formula>
C18H35N3O14P2

>  <Molecular Weight>
579.433000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCN(CC)CC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC(CO)CO)O)O

>  <Isomeric SMILES>
CCN(CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC(CO)CO)O)O

>  <InChI Std. ID>
InChI=1S/C12H20N2O14P2.C6H15N/c15-3-6(4-16)27-30(23,24)28-29(21,22)25-5-7-9(18)10(19)11(26-7)14-2-1-8(17)13-12(14)20;1-4-7(5-2)6-3/h1-2,6-7,9-11,15-16,18-19H,3-5H2,(H,21,22)(H,23,24)(H,13,17,20);4-6H2,1-3H3/t7-,9-,10-,11-;/m1./s1

>  <InChI Key>
YXDWUVJPLSPSFV-VYFIMUGFSA-N

