
 CHEMBL391317

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.8892    0.3420    1.5978 C   0  0  0  0  0
   -2.0495    0.4950    0.4877 C   0  0  0  0  0
   -0.6709    0.6420    0.7106 C   0  0  0  0  0
   -0.1294    0.6377    1.9957 C   0  0  0  0  0
   -0.9925    0.4725    3.0978 C   0  0  0  0  0
   -2.3785    0.3283    2.9011 C   0  0  0  0  0
   -3.2842    0.1653    4.0981 C   0  0  0  0  0
   -3.0015   -0.9558    4.8159 F   0  0  0  0  0
   -3.1830    1.2059    4.9703 F   0  0  0  0  0
   -4.6041    0.0788    3.7733 F   0  0  0  0  0
    1.2427    0.8137    2.0626 N   0  0  0  0  0
    1.7444    0.9384    0.8484 C   0  0  0  0  0
    0.5995    0.8499   -0.4317 S   0  0  0  0  0
    3.1955    1.1717    0.5436 C   0  0  0  0  0
    4.0015    1.7929    1.6995 C   0  0  0  0  0
    5.4059    1.3681    1.3064 C   0  0  0  0  0
    5.1462   -0.0667    0.8254 C   0  0  0  0  0
    3.8185   -0.0982    0.2355 O   0  0  0  0  0
    6.1678   -0.5866   -0.1860 C   0  0  0  0  0
    5.8819   -1.9145   -0.6198 O   0  0  0  0  0
    5.8212   -3.0924    0.4720 P   0  0  0  0  0
    6.8127   -2.9380    1.5776 O   0  0  0  0  0
    4.2897   -3.0032    0.9200 O   0  0  0  0  0
    5.8966   -4.4130   -0.3992 O   0  0  0  0  0
    5.8300   -5.8695    0.2302 P   0  0  0  0  0
    4.5087   -6.3111    0.7606 O   0  0  0  0  0
    6.3212   -6.7883   -0.9894 O   0  0  0  0  0
    7.0375   -5.9552    1.2559 O   0  0  0  0  0
    7.2641   -7.2548    2.1302 P   0  0  0  0  0
    7.2136   -8.5450    1.3875 O   0  0  0  0  0
    8.6062   -6.9752    2.9454 O   0  0  0  0  0
    6.1879   -7.1833    3.3050 O   0  0  0  0  0
    5.8965    2.2004    0.2553 O   0  0  0  0  0
    3.7399    1.2383    2.9954 O   0  0  0  0  0
   -3.9615    0.2327    1.4309 H   0  0  0  0  0
   -2.4572    0.5040   -0.5193 H   0  0  0  0  0
   -0.5713    0.4640    4.1006 H   0  0  0  0  0
    3.2992    1.8004   -0.3505 H   0  0  0  0  0
    3.8606    2.8768    1.7524 H   0  0  0  0  0
    6.1237    1.3769    2.1337 H   0  0  0  0  0
    5.0958   -0.7262    1.6979 H   0  0  0  0  0
    7.1817   -0.5560    0.2264 H   0  0  0  0  0
    6.1532    0.0299   -1.0909 H   0  0  0  0  0
    3.7327   -2.5882    0.2318 H   0  0  0  0  0
    6.1604   -7.7395   -0.8247 H   0  0  0  0  0
    8.5043   -6.2141    3.5472 H   0  0  0  0  0
    5.3988   -7.7246    3.1029 H   0  0  0  0  0
    6.5746    2.7847    0.6423 H   0  0  0  0  0
    2.7746    1.0628    3.0505 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  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 44  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 45  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 46  1  0  0  0
 32 47  1  0  0  0
 33 48  1  0  0  0
 34 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391317

>  <PubChem CID>
10168108

>  <Formula>
C13H15F3NO13P3S

>  <Molecular Weight>
575.233000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1C(F)(F)F)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/C13H15F3NO13P3S/c14-13(15,16)5-1-2-8-6(3-5)17-12(34-8)11-10(19)9(18)7(28-11)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-3,7,9-11,18-19H,4H2,(H,23,24)(H,25,26)(H2,20,21,22)/t7-,9-,10-,11-/m1/s1

>  <InChI Key>
JWOOVSDBHPDOSN-QCNRFFRDSA-N

