
 CHEMBL215381

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.9306   -5.4979   -1.0828 C   0  0  0  0  0
    1.5426   -5.2747    0.1503 C   0  0  0  0  0
    2.2372   -4.0840    0.3848 C   0  0  0  0  0
    2.3306   -3.1134   -0.6217 C   0  0  0  0  0
    1.6864   -3.3338   -1.8471 C   0  0  0  0  0
    0.9943   -4.5252   -2.0784 C   0  0  0  0  0
    3.1155   -1.8546   -0.4484 C   0  0  0  0  0
    2.8673   -0.8918   -1.1703 O   0  0  0  0  0
    4.1940   -1.8239    0.6349 C   0  0  0  0  0
    5.2327   -0.8489    0.3227 N   0  0  0  0  0
    5.0231    0.4480    0.7525 C   0  0  0  0  0
    4.0977    0.8139    1.4718 O   0  0  0  0  0
    6.0398    1.4311    0.3548 C   0  0  0  0  0
    7.1769    0.9961   -0.1927 C   0  0  0  0  0
    7.4002   -0.3324   -0.4632 N   0  0  0  0  0
    6.4112   -1.2933   -0.2677 C   0  0  0  0  0
    6.5836   -2.4731   -0.5826 O   0  0  0  0  0
    8.7573   -0.7997   -0.8131 C   0  0  0  0  0
    8.9019   -1.6749   -2.0927 C   0  0  0  0  0
   10.2226   -1.1790   -2.6652 C   0  0  0  0  0
   10.1303    0.3082   -2.3245 C   0  0  0  0  0
    9.6564    0.3293   -0.9673 O   0  0  0  0  0
   11.4123    1.1264   -2.4567 C   0  0  0  0  0
   12.4825    0.5495   -1.7146 O   0  0  0  0  0
   13.8756    1.3378   -1.6987 P   0  0  0  0  0
   14.9864    0.6989   -0.9391 O   0  0  0  0  0
   14.2352    1.5468   -3.2397 O   0  0  0  0  0
   13.5508    2.8218   -1.2180 O   0  0  0  0  0
   11.2978   -1.8562   -2.0088 O   0  0  0  0  0
    7.8625   -1.4481   -3.0515 O   0  0  0  0  0
    0.3995   -6.4288   -1.2656 H   0  0  0  0  0
    1.4797   -6.0310    0.9290 H   0  0  0  0  0
    2.6885   -3.9388    1.3630 H   0  0  0  0  0
    1.7308   -2.5820   -2.6336 H   0  0  0  0  0
    0.5107   -4.6947   -3.0365 H   0  0  0  0  0
    4.6505   -2.8160    0.7206 H   0  0  0  0  0
    3.7164   -1.5778    1.5901 H   0  0  0  0  0
    5.8588    2.4697    0.5886 H   0  0  0  0  0
    7.9626    1.7123   -0.4213 H   0  0  0  0  0
    9.1334   -1.3679    0.0475 H   0  0  0  0  0
    8.9243   -2.7424   -1.8504 H   0  0  0  0  0
   10.3185   -1.3372   -3.7431 H   0  0  0  0  0
    9.3591    0.7886   -2.9371 H   0  0  0  0  0
   11.2332    2.1394   -2.0829 H   0  0  0  0  0
   11.7012    1.1786   -3.5108 H   0  0  0  0  0
   14.7786    0.8080   -3.5701 H   0  0  0  0  0
   14.3634    3.2860   -0.9514 H   0  0  0  0  0
   11.8841   -1.1804   -1.6114 H   0  0  0  0  0
    7.0835   -1.9310   -2.7060 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  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  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
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 20 21  1  0  0  0
 20 29  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
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 28 47  1  0  0  0
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 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215381

>  <PubChem CID>
11993885

>  <Formula>
C17H19N2O10P

>  <Molecular Weight>
442.317000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H19N2O10P/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)24)16-15(23)14(22)12(29-16)9-28-30(25,26)27/h1-7,12,14-16,22-23H,8-9H2,(H2,25,26,27)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
BVOHBCXZDSIVFU-DTZQCDIJSA-N

