
 CHEMBL2349313

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.4471    2.5315    5.3246 C   0  0  0  0  0
    6.0243    2.5257    3.9062 C   0  0  0  0  0
    7.1579    1.5028    3.8179 C   0  0  0  0  0
    4.8960    2.2496    2.8872 C   0  0  0  0  0
    5.3300    2.2988    1.4056 C   0  0  0  0  0
    4.1384    1.9581    0.4815 C   0  0  0  0  0
    3.6748    0.6249    0.6685 O   0  0  0  0  0
    5.8109    3.6461    1.1057 N   0  0  0  0  0
    7.0737    3.8604    0.5634 C   0  0  0  0  0
    7.9193    2.8263    0.3678 N   0  0  0  0  0
    9.1833    3.0978   -0.0280 C   0  0  0  0  0
    9.6786    4.3235   -0.2577 N   0  0  0  0  0
    8.8090    5.3100   -0.0532 C   0  0  0  0  0
    7.5054    5.1473    0.3516 C   0  0  0  0  0
    6.6974    6.7075    0.5335 S   0  0  0  0  0
    8.1780    7.5571    0.0651 C   0  0  0  0  0
    8.2816    8.7708    0.0011 O   0  0  0  0  0
    9.1604    6.6427   -0.2108 N   0  0  0  0  0
   10.3380    1.7589   -0.1777 S   0  0  0  0  0
    9.2722    0.4488   -0.8957 C   0  0  0  0  0
    8.8268    0.8101   -2.3155 C   0  0  0  0  0
    9.9902   -0.8970   -0.8916 C   0  0  0  0  0
   11.1909   -1.1014   -1.5950 C   0  0  0  0  0
   11.8128   -2.3519   -1.6032 C   0  0  0  0  0
   11.2431   -3.4189   -0.9138 C   0  0  0  0  0
   10.0556   -3.2348   -0.2098 C   0  0  0  0  0
    9.4343   -1.9831   -0.1959 C   0  0  0  0  0
    4.6670    3.2935    5.4242 H   0  0  0  0  0
    6.2261    2.7556    6.0612 H   0  0  0  0  0
    5.0091    1.5605    5.5795 H   0  0  0  0  0
    6.4450    3.5216    3.7203 H   0  0  0  0  0
    6.7771    0.4797    3.9019 H   0  0  0  0  0
    7.8871    1.6597    4.6201 H   0  0  0  0  0
    7.7002    1.5870    2.8726 H   0  0  0  0  0
    4.0965    2.9864    3.0468 H   0  0  0  0  0
    4.4580    1.2667    3.1035 H   0  0  0  0  0
    6.0929    1.5280    1.2507 H   0  0  0  0  0
    4.4174    2.0763   -0.5714 H   0  0  0  0  0
    3.2969    2.6339    0.6721 H   0  0  0  0  0
    4.3745    0.0246    0.3586 H   0  0  0  0  0
    5.1073    4.3067    0.7857 H   0  0  0  0  0
   10.0920    6.9188   -0.4805 H   0  0  0  0  0
    8.3812    0.3605   -0.2640 H   0  0  0  0  0
    9.6753    0.9644   -2.9920 H   0  0  0  0  0
    8.2143    1.7173   -2.3308 H   0  0  0  0  0
    8.2165    0.0043   -2.7411 H   0  0  0  0  0
   11.6577   -0.2834   -2.1404 H   0  0  0  0  0
   12.7428   -2.4915   -2.1484 H   0  0  0  0  0
   11.7259   -4.3927   -0.9235 H   0  0  0  0  0
    9.6118   -4.0675    0.3299 H   0  0  0  0  0
    8.5080   -1.8663    0.3619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  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 42  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349313

>  <PubChem CID>
11857486

>  <Formula>
C19H24N4O2S2

>  <Molecular Weight>
404.547000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=O)N3

>  <InChI Std. ID>
InChI=1S/C19H24N4O2S2/c1-11(2)9-14(10-24)20-16-15-17(23-19(25)27-15)22-18(21-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,24H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t12-,14-/m1/s1

>  <InChI Key>
IAGWEZFSRRPOSS-TZMCWYRMSA-N

