
 CHEMBL239814

 54 56  0  0  0  0  0  0  0  0999 V2000
   -2.4374   -4.9467    4.2461 C   0  0  0  0  0
   -2.4463   -3.6526    5.0527 C   0  0  0  0  0
   -1.0244   -3.1438    5.3026 C   0  0  0  0  0
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    1.5672   -3.2955    1.8774 C   0  0  0  0  0
    1.9242   -2.5149    2.9635 N   0  0  0  0  0
    1.1293   -2.4479    4.1057 C   0  0  0  0  0
    1.4543   -1.8113    5.1068 O   0  0  0  0  0
    3.1249   -1.6788    2.9441 C   0  0  0  0  0
    4.1867   -1.9771    4.0402 C   0  0  0  0  0
    5.4921   -1.8857    3.2614 C   0  0  0  0  0
    5.0614   -2.4218    1.9019 C   0  0  0  0  0
    3.7965   -1.7645    1.6622 O   0  0  0  0  0
    6.0309   -2.1273    0.7655 C   0  0  0  0  0
    5.5291   -2.6992   -0.4359 O   0  0  0  0  0
    6.4927   -2.6232   -1.7157 P   0  0  0  0  0
    7.1615   -1.3114   -1.9524 O   0  0  0  0  0
    7.5691   -3.7703   -1.3958 O   0  0  0  0  0
    5.6794   -3.2410   -2.9207 O   0  0  0  0  0
    4.3714   -2.6043   -3.5530 P   0  0  0  0  0
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    5.9335   -0.5262    3.1775 O   0  0  0  0  0
    4.0745   -3.2894    4.6018 O   0  0  0  0  0
   -3.4636   -5.2954    4.0838 H   0  0  0  0  0
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   -2.9541   -3.8105    6.0109 H   0  0  0  0  0
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   -0.5632   -3.7378    6.1018 H   0  0  0  0  0
   -1.0860   -2.1101    5.6620 H   0  0  0  0  0
   -2.4248   -4.2446    2.2065 H   0  0  0  0  0
   -1.5365   -5.7461    2.4702 H   0  0  0  0  0
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    4.1346   -1.2474    4.8555 H   0  0  0  0  0
    6.2995   -2.4815    3.6976 H   0  0  0  0  0
    4.8587   -3.5001    1.9450 H   0  0  0  0  0
    7.0142   -2.5552    0.9888 H   0  0  0  0  0
    6.1321   -1.0492    0.6042 H   0  0  0  0  0
    8.3861   -3.6292   -1.9081 H   0  0  0  0  0
    3.6063   -3.1721   -5.5033 H   0  0  0  0  0
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    1.4805   -0.4769   -3.5016 H   0  0  0  0  0
    5.3185   -0.0335    2.6028 H   0  0  0  0  0
    3.2962   -3.2557    5.1921 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL239814

>  <PubChem CID>
44439745

>  <Formula>
C14H22NO14P3

>  <Molecular Weight>
521.244000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1-oxo-5,6,7,8-tetrahydroisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CCC2=C(C1)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1CCC2=C(C1)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C14H22NO14P3/c16-11-10(7-26-31(22,23)29-32(24,25)28-30(19,20)21)27-14(12(11)17)15-6-5-8-3-1-2-4-9(8)13(15)18/h5-6,10-12,14,16-17H,1-4,7H2,(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11-,12-,14-/m1/s1

>  <InChI Key>
BXYVFXVHWLQNDH-HKUMRIAESA-N

