
 CHEMBL2349184

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.1810   -0.2238    1.8121 C   0  0  0  0  0
    4.6584    0.9018    2.7055 C   0  0  0  0  0
    4.7968    0.5023    4.1774 C   0  0  0  0  0
    5.3884    2.2377    2.4486 C   0  0  0  0  0
    5.2608    2.7894    1.0120 C   0  0  0  0  0
    3.7928    3.0347    0.5881 C   0  0  0  0  0
    3.1171    3.9108    1.4922 O   0  0  0  0  0
    5.9562    4.0755    0.9163 N   0  0  0  0  0
    7.3086    4.1643    0.6334 C   0  0  0  0  0
    8.0104    3.0464    0.3598 N   0  0  0  0  0
    9.2971    3.2254   -0.0291 C   0  0  0  0  0
    9.9671    4.3821   -0.1893 N   0  0  0  0  0
    9.2181    5.4431    0.0859 C   0  0  0  0  0
    7.9015    5.4055    0.5010 C   0  0  0  0  0
    7.2708    7.0397    0.7361 S   0  0  0  0  0
    8.8222    7.7396    0.2447 C   0  0  0  0  0
    9.0443    8.9363    0.1840 O   0  0  0  0  0
    9.7055    6.7344   -0.0466 N   0  0  0  0  0
   10.2293    1.7471   -0.4092 S   0  0  0  0  0
   10.5380    1.7929   -1.8308 O   0  0  0  0  0
   11.2774    1.6434    0.5949 O   0  0  0  0  0
    9.0490    0.4325   -0.1309 C   0  0  0  0  0
    9.7143   -0.8961   -0.3905 C   0  0  0  0  0
   10.3826   -1.5713    0.6415 C   0  0  0  0  0
   11.0198   -2.7884    0.3954 C   0  0  0  0  0
   10.9968   -3.3429   -0.8824 C   0  0  0  0  0
   10.3386   -2.6802   -1.9162 C   0  0  0  0  0
    9.7009   -1.4626   -1.6734 C   0  0  0  0  0
    4.9597   -0.0299    0.7582 H   0  0  0  0  0
    4.7075   -1.1773    2.0701 H   0  0  0  0  0
    6.2641   -0.3445    1.9181 H   0  0  0  0  0
    3.5876    1.0273    2.5077 H   0  0  0  0  0
    5.8476    0.3906    4.4643 H   0  0  0  0  0
    4.2893   -0.4489    4.3725 H   0  0  0  0  0
    4.3438    1.2579    4.8281 H   0  0  0  0  0
    6.4528    2.1119    2.6895 H   0  0  0  0  0
    5.0158    2.9871    3.1604 H   0  0  0  0  0
    5.6896    2.0812    0.2941 H   0  0  0  0  0
    3.2291    2.0994    0.5172 H   0  0  0  0  0
    3.7660    3.5068   -0.4005 H   0  0  0  0  0
    2.8641    3.3927    2.2747 H   0  0  0  0  0
    5.5914    4.7940    1.5393 H   0  0  0  0  0
   10.6453    6.9205   -0.3595 H   0  0  0  0  0
    8.1985    0.5766   -0.8045 H   0  0  0  0  0
    8.6989    0.4888    0.9046 H   0  0  0  0  0
   10.4312   -1.1460    1.6423 H   0  0  0  0  0
   11.5458   -3.2980    1.1987 H   0  0  0  0  0
   11.5021   -4.2856   -1.0753 H   0  0  0  0  0
   10.3329   -3.1060   -2.9164 H   0  0  0  0  0
    9.2109   -0.9520   -2.5004 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 43  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349184

>  <PubChem CID>
71624890

>  <Formula>
C18H22N4O4S2

>  <Molecular Weight>
422.518000

>  <IUPAC Name>
5-benzylsulfonyl-7-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=O)N2)S(=O)(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)S(=O)(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H22N4O4S2/c1-11(2)8-13(9-23)19-15-14-16(22-18(24)27-14)21-17(20-15)28(25,26)10-12-6-4-3-5-7-12/h3-7,11,13,23H,8-10H2,1-2H3,(H2,19,20,21,22,24)/t13-/m1/s1

>  <InChI Key>
SAJPPXKBUXNTKQ-CYBMUJFWSA-N

