
 CHEMBL241481

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.9511   -4.1726    2.0055 C   0  0  0  0  0
   -1.6992   -3.5378    1.0193 C   0  0  0  0  0
   -1.3232   -2.2824    0.5317 C   0  0  0  0  0
   -0.1743   -1.6772    1.0684 C   0  0  0  0  0
    0.5868   -2.2910    2.0647 C   0  0  0  0  0
    0.1912   -3.5605    2.5330 C   0  0  0  0  0
    1.6792   -1.5619    2.5129 N   0  0  0  0  0
    1.7551   -0.4184    1.8605 C   0  0  0  0  0
    0.5337   -0.1584    0.6787 S   0  0  0  0  0
    2.7876    0.6398    2.1059 C   0  0  0  0  0
    3.5413    0.5037    3.4326 C   0  0  0  0  0
    4.7459    1.3814    3.1422 C   0  0  0  0  0
    5.0352    1.0789    1.6605 C   0  0  0  0  0
    3.8038    0.5591    1.0743 O   0  0  0  0  0
    6.1526    0.0469    1.4688 C   0  0  0  0  0
    6.5670   -0.0050    0.1046 O   0  0  0  0  0
    5.7391   -0.9377   -0.9121 P   0  0  0  0  0
    5.3355   -2.2700   -0.3821 O   0  0  0  0  0
    4.5120    0.0066   -1.3215 O   0  0  0  0  0
    6.6207   -0.9349   -2.2290 O   0  0  0  0  0
    7.8879   -1.8534   -2.4686 P   0  0  0  0  0
    7.6545   -3.3076   -2.7169 O   0  0  0  0  0
    8.5988   -1.1376   -3.7153 O   0  0  0  0  0
    8.8877   -1.5467   -1.2674 O   0  0  0  0  0
   10.2682   -2.3270   -1.2256 P   0  0  0  0  0
   11.0320   -2.3702   -2.5036 O   0  0  0  0  0
   11.0390   -1.7265    0.0344 O   0  0  0  0  0
    9.9041   -3.7768   -0.6679 O   0  0  0  0  0
    4.3655    2.7530    3.3003 O   0  0  0  0  0
    4.0264   -0.8170    3.7041 O   0  0  0  0  0
   -1.2538   -5.1515    2.3705 H   0  0  0  0  0
   -2.5868   -4.0240    0.6190 H   0  0  0  0  0
   -1.9062   -1.7897   -0.2407 H   0  0  0  0  0
    0.7757   -4.0552    3.3023 H   0  0  0  0  0
    2.3304    1.6354    2.0320 H   0  0  0  0  0
    2.9382    0.8407    4.2817 H   0  0  0  0  0
    5.5995    1.1832    3.7981 H   0  0  0  0  0
    5.2780    1.9934    1.1072 H   0  0  0  0  0
    5.8534   -0.9528    1.7961 H   0  0  0  0  0
    7.0342    0.3431    2.0470 H   0  0  0  0  0
    3.9019    0.1114   -0.5592 H   0  0  0  0  0
    9.3166   -1.6783   -4.1029 H   0  0  0  0  0
   10.6172   -2.0046    0.8663 H   0  0  0  0  0
    9.5973   -4.3776   -1.3789 H   0  0  0  0  0
    5.1742    3.2932    3.2377 H   0  0  0  0  0
    3.2732   -1.4308    3.5498 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  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 41  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 42  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 43  1  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241481

>  <PubChem CID>
10303040

>  <Formula>
C12H16NO13P3S

>  <Molecular Weight>
507.235000

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

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(S2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(S2)[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/C12H16NO13P3S/c14-9-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(10(9)15)12-13-6-3-1-2-4-8(6)30-12/h1-4,7,9-11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18)/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
CIAGCYTVMPWBBD-QCNRFFRDSA-N

