
 CHEMBL1767421

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.2116    4.2122   -1.8661 C   0  0  0  0  0
    5.7216    3.4096   -2.8848 C   0  0  0  0  0
    5.3304    2.0732   -2.9856 C   0  0  0  0  0
    4.4186    1.5295   -2.0708 C   0  0  0  0  0
    3.9203    2.3425   -1.0433 C   0  0  0  0  0
    4.3137    3.6783   -0.9439 C   0  0  0  0  0
    3.9835    0.0877   -2.1868 C   0  0  0  0  0
    4.8969   -0.8542   -1.4019 C   0  0  0  0  0
    4.2576   -2.5592   -1.5125 S   0  0  0  0  0
    5.4597   -3.3694   -0.5054 C   0  0  0  0  0
    6.6743   -3.2754   -0.9375 N   0  0  0  0  0
    7.6911   -3.8876   -0.2464 C   0  0  0  0  0
    8.8661   -3.8397   -0.5908 O   0  0  0  0  0
    7.3431   -4.6538    0.9733 C   0  0  0  0  0
    6.0647   -4.7009    1.3464 C   0  0  0  0  0
    5.0616   -4.0651    0.6337 N   0  0  0  0  0
    3.6530   -4.1462    1.0514 C   0  0  0  0  0
    2.9110   -5.3400    0.4154 C   0  0  0  0  0
    1.7331   -5.4468    1.3668 C   0  0  0  0  0
    2.4327   -5.2330    2.7208 C   0  0  0  0  0
    3.5152   -4.2973    2.4872 O   0  0  0  0  0
    1.5474   -4.7239    3.8566 C   0  0  0  0  0
    0.9438   -3.4853    3.4913 O   0  0  0  0  0
    0.0060   -2.8009    4.5916 P   0  0  0  0  0
   -1.1529   -3.6058    5.0632 O   0  0  0  0  0
    0.9794   -2.2454    5.7203 O   0  0  0  0  0
   -0.4666   -1.4432    3.9005 O   0  0  0  0  0
    0.7833   -4.4386    1.0131 O   0  0  0  0  0
    3.6604   -6.5636    0.4624 O   0  0  0  0  0
    5.5136    5.2537   -1.7918 H   0  0  0  0  0
    6.4227    3.8253   -3.6040 H   0  0  0  0  0
    5.7366    1.4614   -3.7883 H   0  0  0  0  0
    3.2146    1.9434   -0.3184 H   0  0  0  0  0
    3.9163    4.3044   -0.1494 H   0  0  0  0  0
    3.9652   -0.1930   -3.2482 H   0  0  0  0  0
    2.9468    0.0062   -1.8337 H   0  0  0  0  0
    4.9354   -0.5623   -0.3462 H   0  0  0  0  0
    5.9162   -0.8143   -1.8004 H   0  0  0  0  0
    8.1479   -5.1399    1.5069 H   0  0  0  0  0
    5.7533   -5.2479    2.2320 H   0  0  0  0  0
    3.1279   -3.2090    0.8377 H   0  0  0  0  0
    2.6225   -5.1478   -0.6220 H   0  0  0  0  0
    1.2297   -6.4178    1.3347 H   0  0  0  0  0
    2.9075   -6.1696    3.0391 H   0  0  0  0  0
    2.1529   -4.5589    4.7540 H   0  0  0  0  0
    0.7613   -5.4522    4.0800 H   0  0  0  0  0
    1.5353   -1.5207    5.3821 H   0  0  0  0  0
   -1.4428   -1.4150    3.8653 H   0  0  0  0  0
    0.6631   -3.8369    1.7747 H   0  0  0  0  0
    4.4629   -6.4183   -0.0723 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
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 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1767421

>  <PubChem CID>
52952494

>  <Formula>
C17H21N2O8PS

>  <Molecular Weight>
444.395000

>  <IUPAC Name>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CCSC2=NC(=O)C=CN2C3C(C(C(O3)COP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCSC2=NC(=O)C=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21N2O8PS/c20-13-6-8-19(17(18-13)29-9-7-11-4-2-1-3-5-11)16-15(22)14(21)12(27-16)10-26-28(23,24)25/h1-6,8,12,14-16,21-22H,7,9-10H2,(H2,23,24,25)/t12-,14-,15-,16-/m1/s1

>  <InChI Key>
DKLOPLNHUFXHPV-DTZQCDIJSA-N

