
 CHEMBL2349315

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1564    4.1989   -2.5183 C   0  0  0  0  0
    4.2124    3.9890   -1.4258 C   0  0  0  0  0
    4.6144    5.3523   -0.8622 C   0  0  0  0  0
    3.6494    3.0368   -0.3536 C   0  0  0  0  0
    4.5982    2.6581    0.7956 C   0  0  0  0  0
    3.8283    1.7734    1.8095 C   0  0  0  0  0
    4.6986    1.3112    2.8423 O   0  0  0  0  0
    5.7462    1.8794    0.3204 N   0  0  0  0  0
    7.0310    2.3828    0.3252 C   0  0  0  0  0
    7.2565    3.6883    0.5685 N   0  0  0  0  0
    8.5064    4.1765    0.5216 C   0  0  0  0  0
    9.6199    3.4772    0.3238 N   0  0  0  0  0
    9.4139    2.1617    0.1353 C   0  0  0  0  0
    8.1516    1.5821    0.1086 C   0  0  0  0  0
    8.3268   -0.1035   -0.1684 S   0  0  0  0  0
   10.0317    0.0799   -0.1848 C   0  0  0  0  0
   10.4742    1.2977   -0.0281 N   0  0  0  0  0
   10.8509   -0.9751   -0.3330 N   0  0  0  0  0
    8.6986    5.9313    0.6611 S   0  0  0  0  0
    8.6495    6.1041    2.4886 C   0  0  0  0  0
    9.7644    5.2940    3.1671 C   0  0  0  0  0
    8.7094    7.5903    2.8374 C   0  0  0  0  0
    9.9550    8.2573    2.8566 C   0  0  0  0  0
   10.0519    9.6191    3.1412 C   0  0  0  0  0
    8.9054   10.3581    3.4046 C   0  0  0  0  0
    7.6614    9.7281    3.3737 C   0  0  0  0  0
    7.5593    8.3634    3.0878 C   0  0  0  0  0
    5.7983    7.6421    3.0353 Br  0  0  0  0  0
    2.8270    3.2432   -2.9377 H   0  0  0  0  0
    3.5599    4.8030   -3.3380 H   0  0  0  0  0
    2.2753    4.7159   -2.1215 H   0  0  0  0  0
    5.0906    3.5262   -1.8914 H   0  0  0  0  0
    3.7727    5.8394   -0.3585 H   0  0  0  0  0
    4.9584    6.0143   -1.6639 H   0  0  0  0  0
    5.4283    5.2718   -0.1409 H   0  0  0  0  0
    3.3145    2.1161   -0.8510 H   0  0  0  0  0
    2.7486    3.4948    0.0779 H   0  0  0  0  0
    4.9236    3.5525    1.3394 H   0  0  0  0  0
    3.4044    0.8903    1.3180 H   0  0  0  0  0
    3.0111    2.3318    2.2760 H   0  0  0  0  0
    5.5577    1.1562    2.4046 H   0  0  0  0  0
    5.5817    0.9901   -0.1346 H   0  0  0  0  0
   11.8213   -0.8132   -0.0837 H   0  0  0  0  0
   10.5070   -1.8969   -0.0972 H   0  0  0  0  0
    7.7080    5.6760    2.8459 H   0  0  0  0  0
   10.7483    5.4690    2.7182 H   0  0  0  0  0
    9.5617    4.2190    3.1109 H   0  0  0  0  0
    9.8346    5.5449    4.2321 H   0  0  0  0  0
   10.8747    7.7201    2.6274 H   0  0  0  0  0
   11.0255   10.1049    3.1452 H   0  0  0  0  0
    8.9770   11.4205    3.6195 H   0  0  0  0  0
    6.7695   10.3244    3.5664 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 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349315

>  <PubChem CID>
71625506

>  <Formula>
C19H24BrN5OS2

>  <Molecular Weight>
482.459000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SC(C)C3=CC=CC=C3Br

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1Br)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=N3)N

>  <InChI Std. ID>
InChI=1S/C19H24BrN5OS2/c1-10(2)8-12(9-26)22-16-15-17(23-18(21)28-15)25-19(24-16)27-11(3)13-6-4-5-7-14(13)20/h4-7,10-12,26H,8-9H2,1-3H3,(H3,21,22,23,24,25)/t11-,12-/m1/s1

>  <InChI Key>
DJEQQCDYNSCFMU-VXGBXAGGSA-N

