
 CHEMBL2349317

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.4806    1.3930    4.5580 C   0  0  0  0  0
    4.0453    0.6778    3.3407 C   0  0  0  0  0
    4.4281    1.6637    2.2325 C   0  0  0  0  0
    5.0248    0.9661    0.9983 C   0  0  0  0  0
    3.9812    0.1017    0.2568 C   0  0  0  0  0
    4.5528   -0.4204   -0.9441 O   0  0  0  0  0
    5.5259    1.9680    0.0322 N   0  0  0  0  0
    6.8551    2.3814    0.1293 C   0  0  0  0  0
    7.0513    3.7172    0.1687 N   0  0  0  0  0
    8.3056    4.2030    0.1799 C   0  0  0  0  0
    9.4286    3.4915    0.1685 N   0  0  0  0  0
    9.2418    2.1603    0.1316 C   0  0  0  0  0
    7.9860    1.5643    0.0915 C   0  0  0  0  0
    8.2090   -0.1361   -0.0472 S   0  0  0  0  0
    9.9029    0.0695    0.0742 C   0  0  0  0  0
   10.3209    1.3043    0.1380 N   0  0  0  0  0
   10.7353   -0.9826    0.0896 N   0  0  0  0  0
    8.5036    5.9647    0.1706 S   0  0  0  0  0
    8.7337    6.2775    1.9674 C   0  0  0  0  0
    9.7829    5.3743    2.6274 C   0  0  0  0  0
    9.0500    7.7565    2.1772 C   0  0  0  0  0
    8.0102    8.6570    2.4630 C   0  0  0  0  0
    8.2727   10.0141    2.6657 C   0  0  0  0  0
    9.5793   10.4948    2.5844 C   0  0  0  0  0
   10.6272    9.6207    2.2856 C   0  0  0  0  0
   10.3600    8.2620    2.0720 C   0  0  0  0  0
   11.9718   10.1125    2.2040 C   0  0  0  0  0
   13.0595   10.5158    2.1449 N   0  0  0  0  0
    3.2380    0.6689    5.3423 H   0  0  0  0  0
    2.5645    1.9348    4.3023 H   0  0  0  0  0
    4.2024    2.1072    4.9661 H   0  0  0  0  0
    3.2964   -0.0350    2.9803 H   0  0  0  0  0
    4.9267    0.0993    3.6410 H   0  0  0  0  0
    5.1586    2.3783    2.6333 H   0  0  0  0  0
    3.5486    2.2519    1.9405 H   0  0  0  0  0
    5.8304    0.3028    1.3239 H   0  0  0  0  0
    3.1019    0.6923   -0.0217 H   0  0  0  0  0
    3.6530   -0.7459    0.8642 H   0  0  0  0  0
    5.0533    0.3294   -1.3260 H   0  0  0  0  0
    4.9639    2.8208    0.0331 H   0  0  0  0  0
   11.7133   -0.7794   -0.0883 H   0  0  0  0  0
   10.4134   -1.8658   -0.2867 H   0  0  0  0  0
    7.7743    6.0625    2.4551 H   0  0  0  0  0
   10.7288    5.3575    2.0747 H   0  0  0  0  0
    9.4225    4.3443    2.7147 H   0  0  0  0  0
   10.0014    5.7115    3.6476 H   0  0  0  0  0
    6.9814    8.3059    2.5263 H   0  0  0  0  0
    7.4560   10.6976    2.8869 H   0  0  0  0  0
    9.7724   11.5531    2.7501 H   0  0  0  0  0
   11.1849    7.5964    1.8206 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 50  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349317

>  <PubChem CID>
71625625

>  <Formula>
C19H22N6OS2

>  <Molecular Weight>
414.546000

>  <IUPAC Name>
3-[(1S)-1-[[2-amino-7-[[(2R)-1-hydroxypentan-2-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]ethyl]benzonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C19H22N6OS2/c1-3-5-14(10-26)22-16-15-17(23-18(21)28-15)25-19(24-16)27-11(2)13-7-4-6-12(8-13)9-20/h4,6-8,11,14,26H,3,5,10H2,1-2H3,(H3,21,22,23,24,25)/t11-,14+/m0/s1

>  <InChI Key>
PNKYTKPWPKRAKI-SMDDNHRTSA-N

