
 CHEMBL399018

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.6365    9.0894    9.5321 C   0  0  0  0  0
    4.4655   10.3600    8.9162 O   0  0  0  0  0
    4.1434   10.3653    7.5874 C   0  0  0  0  0
    4.0423    9.2452    6.7629 C   0  0  0  0  0
    3.6956    9.4042    5.4131 C   0  0  0  0  0
    3.4507   10.6761    4.8835 C   0  0  0  0  0
    3.5618   11.7956    5.7093 C   0  0  0  0  0
    3.9065   11.6360    7.0534 C   0  0  0  0  0
    3.0933   10.8139    3.4787 C   0  0  0  0  0
    2.9526    9.7200    2.7230 C   0  0  0  0  0
    3.1300    8.4348    3.2135 N   0  0  0  0  0
    3.5741    8.2144    4.5257 C   0  0  0  0  0
    3.8483    7.0954    4.9562 O   0  0  0  0  0
    3.0228    7.2561    2.3390 C   0  0  0  0  0
    1.9389    6.2184    2.7005 C   0  0  0  0  0
    0.6930    6.8656    2.1200 C   0  0  0  0  0
    1.2370    7.5267    0.8463 C   0  0  0  0  0
    2.6732    7.6516    0.9950 O   0  0  0  0  0
    0.9403    6.8073   -0.4624 C   0  0  0  0  0
   -0.4519    6.8062   -0.6908 O   0  0  0  0  0
   -1.0053    6.1063   -2.0147 P   0  0  0  0  0
   -0.5336    6.7199   -3.2916 O   0  0  0  0  0
   -0.4982    4.5951   -1.8881 O   0  0  0  0  0
   -2.5716    6.0209   -1.8222 O   0  0  0  0  0
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   -6.0383    5.3225    0.0259 P   0  0  0  0  0
   -6.1546    5.6785    1.4654 O   0  0  0  0  0
   -7.3276    5.7197   -0.8346 O   0  0  0  0  0
   -5.9638    3.7542   -0.2669 O   0  0  0  0  0
   -0.3743    5.9307    1.9345 O   0  0  0  0  0
    1.7302    5.8679    4.0600 O   0  0  0  0  0
    4.8568    9.2584   10.5905 H   0  0  0  0  0
    5.4852    8.5526    9.0962 H   0  0  0  0  0
    3.7184    8.4954    9.4729 H   0  0  0  0  0
    4.2239    8.2437    7.1388 H   0  0  0  0  0
    3.3814   12.7961    5.3235 H   0  0  0  0  0
    3.9887   12.5115    7.6941 H   0  0  0  0  0
    2.9525   11.8043    3.0606 H   0  0  0  0  0
    2.7029    9.8352    1.6735 H   0  0  0  0  0
    4.0111    6.7813    2.3167 H   0  0  0  0  0
    2.1411    5.2839    2.1608 H   0  0  0  0  0
    0.3170    7.6289    2.8117 H   0  0  0  0  0
    0.8184    8.5387    0.7839 H   0  0  0  0  0
    1.3233    5.7819   -0.4315 H   0  0  0  0  0
    1.4438    7.3192   -1.2900 H   0  0  0  0  0
   -0.2418    4.2495   -2.7641 H   0  0  0  0  0
   -2.0003    6.3176    1.0301 H   0  0  0  0  0
   -8.1427    5.4223   -0.3948 H   0  0  0  0  0
   -5.1722    3.3458    0.1470 H   0  0  0  0  0
   -0.3747    5.3890    2.7538 H   0  0  0  0  0
    2.5891    5.9711    4.5289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL399018

>  <PubChem CID>
44439760

>  <Formula>
C15H20NO15P3

>  <Molecular Weight>
547.238000

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

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
COC1=CC2=C(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/C15H20NO15P3/c1-27-9-3-2-8-4-5-16(14(19)10(8)6-9)15-13(18)12(17)11(29-15)7-28-33(23,24)31-34(25,26)30-32(20,21)22/h2-6,11-13,15,17-18H,7H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t11-,12-,13-,15-/m1/s1

>  <InChI Key>
FUWRAPGYMCKHKL-RGCMKSIDSA-N

