
 CHEMBL239573

 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.1357    3.8353    5.5148 C   0  0  0  0  0
   -0.3767    3.6575    4.0816 N   0  0  0  0  0
   -1.3026    2.5764    3.7409 C   0  0  0  0  0
    0.6686    3.9619    3.1900 C   0  0  0  0  0
    0.8583    3.3198    1.9426 C   0  0  0  0  0
    1.8871    3.6617    1.0626 C   0  0  0  0  0
    2.7745    4.6764    1.4040 C   0  0  0  0  0
    2.6291    5.3504    2.6165 C   0  0  0  0  0
    1.5825    4.9967    3.4860 C   0  0  0  0  0
    3.5708    6.4096    2.9676 C   0  0  0  0  0
    4.5965    6.6765    2.1512 C   0  0  0  0  0
    4.7914    6.0019    0.9578 N   0  0  0  0  0
    3.8909    5.0396    0.4921 C   0  0  0  0  0
    3.9827    4.4990   -0.6065 O   0  0  0  0  0
    5.9577    6.2781    0.1190 C   0  0  0  0  0
    5.7176    7.3227   -0.9883 C   0  0  0  0  0
    7.1383    7.8047   -1.2311 C   0  0  0  0  0
    7.6943    7.8231    0.1993 C   0  0  0  0  0
    7.0579    6.7517    0.9251 O   0  0  0  0  0
    9.2032    7.6685    0.3160 C   0  0  0  0  0
    9.8601    8.6810   -0.4245 O   0  0  0  0  0
   11.4508    8.7769   -0.2545 P   0  0  0  0  0
   11.9712    8.6644    1.1387 O   0  0  0  0  0
   11.9549    7.5516   -1.1599 O   0  0  0  0  0
   11.9119   10.0422   -1.0887 O   0  0  0  0  0
   11.4654   11.5214   -0.7321 P   0  0  0  0  0
   10.0107   11.7462   -0.5000 O   0  0  0  0  0
   12.3163   11.8620    0.5837 O   0  0  0  0  0
   12.1573   12.4642   -1.8065 O   0  0  0  0  0
   11.8277   12.4160   -3.3516 P   0  0  0  0  0
   11.9785   11.1090   -4.0456 O   0  0  0  0  0
   10.3963   13.0902   -3.5227 O   0  0  0  0  0
   12.7774   13.5449   -3.9678 O   0  0  0  0  0
    7.8211    6.8702   -2.0697 O   0  0  0  0  0
    4.9208    8.4316   -0.5427 O   0  0  0  0  0
    0.0577    2.3153    1.5513 F   0  0  0  0  0
    0.0144    4.8884    5.7724 H   0  0  0  0  0
    0.7295    3.2494    5.8439 H   0  0  0  0  0
   -1.0004    3.5079    6.1035 H   0  0  0  0  0
   -2.1075    2.5065    4.4816 H   0  0  0  0  0
   -0.7910    1.6078    3.7190 H   0  0  0  0  0
   -1.7980    2.7656    2.7827 H   0  0  0  0  0
    1.9862    3.1217    0.1255 H   0  0  0  0  0
    1.4809    5.5625    4.4073 H   0  0  0  0  0
    3.4433    6.9511    3.8979 H   0  0  0  0  0
    5.3208    7.4445    2.4112 H   0  0  0  0  0
    6.2995    5.3383   -0.3340 H   0  0  0  0  0
    5.2390    6.8850   -1.8693 H   0  0  0  0  0
    7.1854    8.7940   -1.6982 H   0  0  0  0  0
    7.3873    8.7588    0.6838 H   0  0  0  0  0
    9.5257    6.6831   -0.0394 H   0  0  0  0  0
    9.4904    7.7313    1.3722 H   0  0  0  0  0
   12.8235    7.2315   -0.8543 H   0  0  0  0  0
   11.8555   12.5228    1.1354 H   0  0  0  0  0
   10.0790   13.0384   -4.4423 H   0  0  0  0  0
   13.6640   13.1963   -4.1731 H   0  0  0  0  0
    8.6789    7.2722   -2.3047 H   0  0  0  0  0
    4.0871    8.0473   -0.2143 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 22 25  1  0  0  0
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 22 23  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
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 34 57  1  0  0  0
 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL239573

>  <PubChem CID>
44439766

>  <Formula>
C16H22FN2O14P3

>  <Molecular Weight>
578.272000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-[6-(dimethylamino)-7-fluoro-1-oxoisoquinolin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CN(C)C1=C(C=C2C(=C1)C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F

>  <Isomeric SMILES>
CN(C)C1=C(C=C2C(=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)F

>  <InChI Std. ID>
InChI=1S/C16H22FN2O14P3/c1-18(2)11-5-8-3-4-19(15(22)9(8)6-10(11)17)16-14(21)13(20)12(31-16)7-30-35(26,27)33-36(28,29)32-34(23,24)25/h3-6,12-14,16,20-21H,7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25)/t12-,13-,14-,16-/m1/s1

>  <InChI Key>
BRROWKLRYCFEHH-IXYNUQLISA-N

