
 CHEMBL1199751

 52 54  0  0  0  0  0  0  0  0999 V2000
   11.0068   -1.2811   11.6631 C   0  0  0  0  0
   10.7668   -2.4157   10.8902 C   0  0  0  0  0
   10.6060   -2.2996    9.5082 C   0  0  0  0  0
   10.6797   -1.0444    8.8867 C   0  0  0  0  0
   10.9290    0.0891    9.6748 C   0  0  0  0  0
   11.0893   -0.0292   11.0563 C   0  0  0  0  0
   10.5191   -0.9147    7.3922 C   0  0  0  0  0
   12.1089   -1.1144    6.5362 S   0  0  0  0  0
   11.5846   -0.9610    4.8739 C   0  0  0  0  0
   10.4521   -0.4206    4.5922 N   0  0  0  0  0
   10.0894   -0.3288    3.2731 C   0  0  0  0  0
    9.0116    0.1697    2.9526 O   0  0  0  0  0
   10.9710   -0.8024    2.2938 N   0  0  0  0  0
   12.1745   -1.3848    2.6368 C   0  0  0  0  0
   12.5501   -1.4970    3.9095 C   0  0  0  0  0
   10.4998   -0.7331    0.9090 C   0  0  0  0  0
   10.4039    0.6817    0.3024 C   0  0  0  0  0
   11.7639    0.8266   -0.3508 C   0  0  0  0  0
   12.0141   -0.5767   -0.8922 C   0  0  0  0  0
   11.3658   -1.4872    0.0328 O   0  0  0  0  0
   11.4643   -0.8031   -2.3046 C   0  0  0  0  0
   11.7239   -2.1453   -2.7083 O   0  0  0  0  0
   11.2508   -2.5902   -4.1730 P   0  0  0  0  0
   11.3825   -4.0520   -4.4777 O   0  0  0  0  0
    9.7232   -2.1227   -4.2395 O   0  0  0  0  0
   12.0098   -1.6592   -5.2088 O   0  0  0  0  0
   11.9894   -2.0313   -6.7519 P   0  0  0  0  0
   10.6684   -2.0487   -7.4361 O   0  0  0  0  0
   13.0483   -1.0216   -7.3972 O   0  0  0  0  0
   12.7958   -3.4071   -6.8335 O   0  0  0  0  0
   11.7666    1.8478   -1.3383 O   0  0  0  0  0
   10.1526    1.7767    1.1736 O   0  0  0  0  0
   11.1339   -1.3727   12.7385 H   0  0  0  0  0
   10.7078   -3.3924   11.3633 H   0  0  0  0  0
   10.4255   -3.1951    8.9181 H   0  0  0  0  0
   11.0023    1.0720    9.2143 H   0  0  0  0  0
   11.2804    0.8549   11.6577 H   0  0  0  0  0
   10.0881    0.0658    7.1587 H   0  0  0  0  0
    9.8121   -1.6717    7.0340 H   0  0  0  0  0
   12.8062   -1.7681    1.8411 H   0  0  0  0  0
   13.4788   -1.9575    4.2227 H   0  0  0  0  0
    9.5127   -1.2104    0.8810 H   0  0  0  0  0
    9.6236    0.7025   -0.4688 H   0  0  0  0  0
   12.5184    1.0888    0.4016 H   0  0  0  0  0
   13.0834   -0.8138   -0.8857 H   0  0  0  0  0
   11.9364   -0.1210   -3.0181 H   0  0  0  0  0
   10.3812   -0.6467   -2.3171 H   0  0  0  0  0
    9.1291   -2.8857   -4.3687 H   0  0  0  0  0
   13.1125   -1.1527   -8.3602 H   0  0  0  0  0
   12.3035   -4.1480   -6.4213 H   0  0  0  0  0
   11.4214    2.6485   -0.8932 H   0  0  0  0  0
    9.3949    1.5235    1.7464 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 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 48  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1199751

>  <PubChem CID>
16082715

>  <Formula>
C16H20N2O11P2S

>  <Molecular Weight>
510.347000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC=C(C=C1)CSC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CSC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H20N2O11P2S/c19-13-11(8-27-31(25,26)29-30(22,23)24)28-15(14(13)20)18-7-6-12(17-16(18)21)32-9-10-4-2-1-3-5-10/h1-7,11,13-15,19-20H,8-9H2,(H,25,26)(H2,22,23,24)/t11-,13-,14-,15-/m1/s1

>  <InChI Key>
GAKNKVDNBJHLIH-NMFUWQPSSA-N

