
 CHEMBL608851

 64 64  0  0  0  0  0  0  0  0999 V2000
    0.3141   -2.1730    0.0038 C   0  0  0  0  0
    1.3711   -2.1859    1.1001 C   0  0  0  0  0
    1.0450   -1.4760    2.3583 N   0  0  0  0  0
   -0.1171   -2.0339    3.0729 C   0  0  0  0  0
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    2.2656   -1.5050    3.2031 C   0  0  0  0  0
    2.2025   -0.6671    4.4776 C   0  0  0  0  0
    0.3241    3.3975   -2.0180 C   0  0  0  0  0
    1.2973    2.8841   -2.9042 O   0  0  0  0  0
    2.8301    2.9236   -2.4294 P   0  0  0  0  0
    3.1761    2.0081   -1.3018 O   0  0  0  0  0
    3.5869    2.5328   -3.7827 O   0  0  0  0  0
    3.1558    4.4626   -2.2299 O   0  0  0  0  0
    4.5737    4.9611   -1.7269 P   0  0  0  0  0
    5.7294    4.7487   -2.6438 O   0  0  0  0  0
    4.3212    6.5236   -1.4589 O   0  0  0  0  0
    4.7425    4.3788   -0.2440 O   0  0  0  0  0
    5.9635    4.6384    0.4200 C   0  0  0  0  0
    5.9730    3.9523    1.7782 C   0  0  0  0  0
    5.8196    2.4297    1.7438 C   0  0  0  0  0
    6.4047    2.0544    3.0937 C   0  0  0  0  0
    7.5854    3.0496    3.2003 C   0  0  0  0  0
    7.2167    4.2315    2.4518 O   0  0  0  0  0
    7.9804    3.3979    4.5706 N   0  0  0  0  0
    7.9248    4.7009    5.0305 C   0  0  0  0  0
    8.3280    5.0497    6.2553 C   0  0  0  0  0
    8.8528    4.0052    7.1545 C   0  0  0  0  0
    9.3872    4.2725    8.7138 S   0  0  0  0  0
    8.8835    2.7418    6.6246 N   0  0  0  0  0
    8.4797    2.3753    5.3661 C   0  0  0  0  0
    8.5420    1.2009    5.0121 O   0  0  0  0  0
    5.4068    2.2670    4.1046 O   0  0  0  0  0
    6.5979    1.8302    0.7052 O   0  0  0  0  0
   -0.4632   -2.9167    0.1921 H   0  0  0  0  0
    0.7737   -2.4375   -0.9547 H   0  0  0  0  0
   -0.1415   -1.1847   -0.1097 H   0  0  0  0  0
    2.2564   -1.7042    0.6629 H   0  0  0  0  0
    1.6519   -3.2268    1.3070 H   0  0  0  0  0
   -0.1316   -1.6546    4.0993 H   0  0  0  0  0
   -0.0558   -3.1258    3.1516 H   0  0  0  0  0
   -1.4565   -0.5708    2.1599 H   0  0  0  0  0
   -2.2409   -1.6934    3.2750 H   0  0  0  0  0
   -1.7880   -2.2499    1.6766 H   0  0  0  0  0
    3.1039   -1.1034    2.6188 H   0  0  0  0  0
    2.5270   -2.5382    3.4666 H   0  0  0  0  0
    1.8484    0.3475    4.2712 H   0  0  0  0  0
    3.2033   -0.5909    4.9170 H   0  0  0  0  0
    1.5580   -1.1199    5.2364 H   0  0  0  0  0
   -0.6415    2.9445   -2.2556 H   0  0  0  0  0
    0.5773    3.1699   -0.9790 H   0  0  0  0  0
    0.2486    4.4799   -2.1511 H   0  0  0  0  0
    3.6020    1.5670   -3.9094 H   0  0  0  0  0
    4.5542    7.0464   -2.2506 H   0  0  0  0  0
    6.0831    5.7199    0.5520 H   0  0  0  0  0
    6.8071    4.2994   -0.1922 H   0  0  0  0  0
    5.1716    4.3742    2.3987 H   0  0  0  0  0
    4.7752    2.1213    1.6271 H   0  0  0  0  0
    6.7346    1.0120    3.1448 H   0  0  0  0  0
    8.4651    2.6285    2.6961 H   0  0  0  0  0
    7.5419    5.4592    4.3532 H   0  0  0  0  0
    8.2849    6.0746    6.6014 H   0  0  0  0  0
    9.2410    1.9942    7.2060 H   0  0  0  0  0
    5.8206    2.0174    4.9499 H   0  0  0  0  0
    6.0373    1.8271   -0.0936 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
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 13 14  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 60  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 30  1  0  0  0
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 30 31  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608851

>  <PubChem CID>
44627588

>  <Formula>
C16H31N3O11P2S

>  <Molecular Weight>
535.442000

>  <IUPAC Name>
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCN(CC)CC.COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=S)NC2=O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=S)NC2=O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O11P2S.C6H15N/c1-20-24(16,17)23-25(18,19)21-4-5-7(13)8(14)9(22-5)12-3-2-6(26)11-10(12)15;1-4-7(5-2)6-3/h2-3,5,7-9,13-14H,4H2,1H3,(H,16,17)(H,18,19)(H,11,15,26);4-6H2,1-3H3/t5-,7-,8-,9-;/m1./s1

>  <InChI Key>
BHTKNPGMRZRQDW-BKZSBQMKSA-N

