
 CHEMBL2349332

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.0110    5.2888   -1.4926 C   0  0  0  0  0
    3.4109    3.9671   -1.9817 C   0  0  0  0  0
    3.1853    4.0450   -3.4942 C   0  0  0  0  0
    4.3159    2.7616   -1.6487 C   0  0  0  0  0
    4.4394    2.4637   -0.1438 C   0  0  0  0  0
    3.1969    1.7261    0.3998 C   0  0  0  0  0
    3.3842    1.4150    1.7823 O   0  0  0  0  0
    5.6153    1.6154    0.1312 N   0  0  0  0  0
    6.8587    2.2445    0.1874 C   0  0  0  0  0
    6.9335    3.5908    0.2038 N   0  0  0  0  0
    8.1267    4.1981    0.2739 C   0  0  0  0  0
    9.3126    3.6019    0.3644 N   0  0  0  0  0
    9.2500    2.2553    0.3578 C   0  0  0  0  0
    8.0599    1.5444    0.2607 C   0  0  0  0  0
    8.4139   -0.1349    0.2755 S   0  0  0  0  0
   10.0824    0.2242    0.4450 C   0  0  0  0  0
   10.3940    1.4926    0.4595 N   0  0  0  0  0
   11.0004   -0.7502    0.5461 N   0  0  0  0  0
    8.0910    5.9676    0.2233 S   0  0  0  0  0
    8.8119    6.2721    1.8600 C   0  0  0  0  0
    8.8809    7.7467    2.1558 C   0  0  0  0  0
   10.0151    8.4832    1.8012 C   0  0  0  0  0
   10.0982    9.8506    2.0358 C   0  0  0  0  0
    9.0253   10.5017    2.6372 C   0  0  0  0  0
    7.8782    9.7920    2.9968 C   0  0  0  0  0
    7.8034    8.4176    2.7540 C   0  0  0  0  0
    9.1195   12.3602    2.9636 Br  0  0  0  0  0
   11.0558    7.8673    1.2208 F   0  0  0  0  0
    4.0819    5.3228   -0.4019 H   0  0  0  0  0
    3.3866    6.1356   -1.7989 H   0  0  0  0  0
    5.0143    5.4454   -1.9037 H   0  0  0  0  0
    2.4332    3.8340   -1.5051 H   0  0  0  0  0
    4.1339    4.1422   -4.0340 H   0  0  0  0  0
    2.5596    4.9068   -3.7526 H   0  0  0  0  0
    2.6778    3.1452   -3.8581 H   0  0  0  0  0
    5.3077    2.9452   -2.0823 H   0  0  0  0  0
    3.9336    1.8666   -2.1581 H   0  0  0  0  0
    4.5281    3.3834    0.4433 H   0  0  0  0  0
    3.0312    0.7828   -0.1311 H   0  0  0  0  0
    2.2958    2.3398    0.3113 H   0  0  0  0  0
    4.3452    1.2640    1.8842 H   0  0  0  0  0
    5.6380    0.7096   -0.3282 H   0  0  0  0  0
   11.9669   -0.4720    0.4130 H   0  0  0  0  0
   10.7764   -1.6797    0.2157 H   0  0  0  0  0
    9.8133    5.8327    1.9214 H   0  0  0  0  0
    8.2020    5.7754    2.6237 H   0  0  0  0  0
   10.9956   10.3865    1.7439 H   0  0  0  0  0
    7.0360   10.3005    3.4613 H   0  0  0  0  0
    6.8996    7.8765    3.0266 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 21  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 28  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349332

>  <PubChem CID>
21035680

>  <Formula>
C18H21BrFN5OS2

>  <Molecular Weight>
486.422000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C=C(C=C3)Br)F

>  <Isomeric SMILES>
CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C=C(C=C3)Br)F

>  <InChI Std. ID>
InChI=1S/C18H21BrFN5OS2/c1-9(2)5-12(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-3-4-11(19)6-13(10)20/h3-4,6,9,12,26H,5,7-8H2,1-2H3,(H3,21,22,23,24,25)/t12-/m1/s1

>  <InChI Key>
BAWCTQVXGNPSAG-GFCCVEGCSA-N

