
 CHEMBL240203

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.6593   12.5245   10.0374 C   0  0  0  0  0
   -0.3904   11.2414    9.8651 S   0  0  0  0  0
   -0.0500   11.3766    8.1202 C   0  0  0  0  0
   -0.2019   10.2514    7.3065 C   0  0  0  0  0
    0.0881   10.3328    5.9378 C   0  0  0  0  0
    0.5297   11.5345    5.3754 C   0  0  0  0  0
    0.6945   12.6551    6.1933 C   0  0  0  0  0
    0.4117   12.5730    7.5599 C   0  0  0  0  0
    0.8389   11.5922    3.9532 C   0  0  0  0  0
    0.6966   10.4951    3.1987 C   0  0  0  0  0
    0.2462    9.2870    3.7071 N   0  0  0  0  0
   -0.0413    9.1316    5.0717 C   0  0  0  0  0
   -0.3830    8.0558    5.5623 O   0  0  0  0  0
    0.2417    8.0645    2.8929 C   0  0  0  0  0
   -1.1145    7.3779    2.6605 C   0  0  0  0  0
   -1.6431    8.0876    1.4308 C   0  0  0  0  0
   -0.3717    8.4736    0.6676 C   0  0  0  0  0
    0.7518    8.3169    1.5675 O   0  0  0  0  0
   -0.0915    7.7118   -0.6217 C   0  0  0  0  0
   -1.0754    8.0157   -1.5910 O   0  0  0  0  0
   -0.9208    7.3552   -3.0371 P   0  0  0  0  0
    0.3161    7.7293   -3.7827 O   0  0  0  0  0
   -0.9432    5.7799   -2.7308 O   0  0  0  0  0
   -2.2996    7.5890   -3.7801 O   0  0  0  0  0
   -2.8337    9.0130   -4.2204 P   0  0  0  0  0
   -2.8815   10.0901   -3.1815 O   0  0  0  0  0
   -1.9306    9.3971   -5.4830 O   0  0  0  0  0
   -4.2543    8.7186   -4.8739 O   0  0  0  0  0
   -5.1972    9.9459   -5.2303 P   0  0  0  0  0
   -4.5999   11.0026   -6.0950 O   0  0  0  0  0
   -6.5163    9.2690   -5.8178 O   0  0  0  0  0
   -5.7107   10.4665   -3.8114 O   0  0  0  0  0
   -2.5496    7.2451    0.7287 O   0  0  0  0  0
   -2.0892    7.3967    3.6966 O   0  0  0  0  0
   -2.0321   12.5211   11.0650 H   0  0  0  0  0
   -2.4966   12.3266    9.3629 H   0  0  0  0  0
   -1.2470   13.5146    9.8257 H   0  0  0  0  0
   -0.5389    9.3080    7.7318 H   0  0  0  0  0
    1.0573   13.5950    5.7830 H   0  0  0  0  0
    0.5737   13.4491    8.1840 H   0  0  0  0  0
    1.2063   12.5180    3.5250 H   0  0  0  0  0
    0.9637   10.5390    2.1480 H   0  0  0  0  0
    0.9258    7.3624    3.3851 H   0  0  0  0  0
   -0.9385    6.3229    2.4123 H   0  0  0  0  0
   -2.1987    8.9898    1.7129 H   0  0  0  0  0
   -0.4386    9.5412    0.4214 H   0  0  0  0  0
   -0.0610    6.6341   -0.4304 H   0  0  0  0  0
    0.8943    7.9981   -1.0089 H   0  0  0  0  0
   -0.4075    5.2998   -3.3874 H   0  0  0  0  0
   -1.9903   10.3461   -5.7185 H   0  0  0  0  0
   -7.1739    9.9330   -6.0876 H   0  0  0  0  0
   -4.9978   10.9051   -3.2982 H   0  0  0  0  0
   -3.2164    6.9615    1.3806 H   0  0  0  0  0
   -1.6086    7.3237    4.5495 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
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  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 49  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 50  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240203

>  <PubChem CID>
44439761

>  <Formula>
C15H20NO14P3S

>  <Molecular Weight>
563.299000

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

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CSC1=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>
CSC1=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/C15H20NO14P3S/c1-34-9-3-2-8-4-5-16(14(19)10(8)6-9)15-13(18)12(17)11(28-15)7-27-32(23,24)30-33(25,26)29-31(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>
CBVKDLQCDCGAPA-RGCMKSIDSA-N

