
 CHEMBL241320

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.5759   -8.0332    6.9925 C   0  0  0  0  0
   -0.5210   -6.9335    6.1349 C   0  0  0  0  0
   -1.6648   -6.5542    5.4189 C   0  0  0  0  0
   -2.8579   -7.2768    5.5503 C   0  0  0  0  0
   -4.0339   -6.8595    4.7975 C   0  0  0  0  0
   -3.9592   -5.8028    3.9811 C   0  0  0  0  0
   -2.7943   -5.0713    3.7964 N   0  0  0  0  0
   -1.6334   -5.3614    4.5298 C   0  0  0  0  0
   -0.6147   -4.6729    4.4720 O   0  0  0  0  0
   -2.7865   -3.8238    3.0181 C   0  0  0  0  0
   -1.8174   -3.7286    1.8257 C   0  0  0  0  0
   -2.6271   -4.2650    0.6591 C   0  0  0  0  0
   -4.0820   -4.0480    1.0871 C   0  0  0  0  0
   -4.0802   -3.5459    2.4431 O   0  0  0  0  0
   -4.9221   -3.1463    0.1928 C   0  0  0  0  0
   -5.0510   -3.7383   -1.0882 O   0  0  0  0  0
   -5.9150   -2.9617   -2.1838 P   0  0  0  0  0
   -7.3315   -2.6921   -1.7923 O   0  0  0  0  0
   -5.0247   -1.6565   -2.4499 O   0  0  0  0  0
   -5.7275   -3.7795   -3.5264 O   0  0  0  0  0
   -6.2884   -5.2439   -3.7459 P   0  0  0  0  0
   -6.0532   -6.2327   -2.6537 O   0  0  0  0  0
   -7.8544   -5.0295   -4.0110 O   0  0  0  0  0
   -5.7722   -5.6974   -5.1798 O   0  0  0  0  0
   -4.2414   -5.8250   -5.5421 P   0  0  0  0  0
   -3.3943   -4.6110   -5.3641 O   0  0  0  0  0
   -3.6997   -7.1429   -4.8336 O   0  0  0  0  0
   -4.2242   -6.3046   -7.0678 O   0  0  0  0  0
   -2.2457   -3.5894   -0.5421 O   0  0  0  0  0
   -0.5597   -4.3883    1.8928 O   0  0  0  0  0
   -2.9069   -8.3739    6.4158 C   0  0  0  0  0
   -1.7674   -8.7380    7.1274 C   0  0  0  0  0
   -1.8215   -9.7852    7.9612 F   0  0  0  0  0
    0.2981   -8.3402    7.5588 H   0  0  0  0  0
    0.4059   -6.3743    6.0307 H   0  0  0  0  0
   -4.9654   -7.4009    4.9246 H   0  0  0  0  0
   -4.8508   -5.4810    3.4513 H   0  0  0  0  0
   -2.5621   -3.0214    3.7318 H   0  0  0  0  0
   -1.6020   -2.6674    1.6437 H   0  0  0  0  0
   -2.4399   -5.3332    0.4973 H   0  0  0  0  0
   -4.5656   -5.0329    1.1184 H   0  0  0  0  0
   -4.4687   -2.1522    0.1113 H   0  0  0  0  0
   -5.9170   -3.0115    0.6326 H   0  0  0  0  0
   -4.1020   -1.8970   -2.6623 H   0  0  0  0  0
   -8.3792   -5.1240   -3.1925 H   0  0  0  0  0
   -4.1457   -7.9452   -5.1597 H   0  0  0  0  0
   -3.5179   -5.8372   -7.5536 H   0  0  0  0  0
   -1.2940   -3.7811   -0.6568 H   0  0  0  0  0
   -0.2412   -4.3127    2.8197 H   0  0  0  0  0
   -3.8178   -8.9487    6.5529 H   0  0  0  0  0
  1 32  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 31 32  2  0  0  0
 31 50  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241320

>  <PubChem CID>
44439754

>  <Formula>
C14H17FNO14P3

>  <Molecular Weight>
535.203000

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

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC2=C(C=CN(C2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=C1F

>  <Isomeric SMILES>
C1=CC2=C(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)C=C1F

>  <InChI Std. ID>
InChI=1S/C14H17FNO14P3/c15-8-1-2-9-7(5-8)3-4-16(13(9)19)14-12(18)11(17)10(28-14)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-5,10-12,14,17-18H,6H2,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11-,12-,14-/m1/s1

>  <InChI Key>
BQHFXSXRGZRLBR-HKUMRIAESA-N

