
 CHEMBL2349323

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.2445    5.3970   -0.1820 C   0  0  0  0  0
    3.3378    4.4643   -1.3919 C   0  0  0  0  0
    3.5768    5.2963   -2.6560 C   0  0  0  0  0
    4.4571    3.4104   -1.2530 C   0  0  0  0  0
    4.3883    2.5399    0.0178 C   0  0  0  0  0
    3.1512    1.6132   -0.0089 C   0  0  0  0  0
    3.1501    0.7476    1.1279 O   0  0  0  0  0
    5.5821    1.6808    0.1629 N   0  0  0  0  0
    6.8083    2.2925    0.4149 C   0  0  0  0  0
    6.8735    3.6138    0.6810 N   0  0  0  0  0
    8.0657    4.2169    0.8176 C   0  0  0  0  0
    9.2544    3.6211    0.7768 N   0  0  0  0  0
    9.1999    2.2920    0.5737 C   0  0  0  0  0
    8.0140    1.5979    0.3738 C   0  0  0  0  0
    8.3822   -0.0577    0.1038 S   0  0  0  0  0
   10.0509    0.2871    0.3023 C   0  0  0  0  0
   10.3518    1.5400    0.5151 N   0  0  0  0  0
   10.9792   -0.6769    0.2230 N   0  0  0  0  0
    8.0267    5.9878    0.9598 S   0  0  0  0  0
    9.5284    6.3668    0.0057 C   0  0  0  0  0
    9.7412    7.8534   -0.1518 C   0  0  0  0  0
    9.2742    8.4931   -1.3156 C   0  0  0  0  0
    9.4612    9.8641   -1.5043 C   0  0  0  0  0
   10.1094   10.6194   -0.5313 C   0  0  0  0  0
   10.5682   10.0043    0.6324 C   0  0  0  0  0
   10.3855    8.6313    0.8242 C   0  0  0  0  0
   10.9891    7.9462    2.2916 Cl  0  0  0  0  0
    2.9366    4.8568    0.7181 H   0  0  0  0  0
    2.4977    6.1803   -0.3526 H   0  0  0  0  0
    4.2044    5.8840    0.0208 H   0  0  0  0  0
    2.3748    3.9535   -1.5072 H   0  0  0  0  0
    4.5355    5.8251   -2.6073 H   0  0  0  0  0
    2.7871    6.0434   -2.7876 H   0  0  0  0  0
    3.5864    4.6582   -3.5456 H   0  0  0  0  0
    5.4174    3.9360   -1.3024 H   0  0  0  0  0
    4.4444    2.7558   -2.1352 H   0  0  0  0  0
    4.3200    3.1561    0.9215 H   0  0  0  0  0
    3.1563    0.9807   -0.9036 H   0  0  0  0  0
    2.2191    2.1847    0.0047 H   0  0  0  0  0
    4.0885    0.6450    1.3826 H   0  0  0  0  0
    5.6496    0.8938   -0.4763 H   0  0  0  0  0
   11.9426   -0.3747    0.1245 H   0  0  0  0  0
   10.7559   -1.5553   -0.2263 H   0  0  0  0  0
    9.4381    5.9097   -0.9880 H   0  0  0  0  0
   10.4104    5.9116    0.4683 H   0  0  0  0  0
    8.7605    7.9228   -2.0877 H   0  0  0  0  0
    9.0991   10.3424   -2.4113 H   0  0  0  0  0
   10.2554   11.6867   -0.6756 H   0  0  0  0  0
   11.0696   10.6006    1.3906 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 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 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349323

>  <PubChem CID>
58230407

>  <Formula>
C18H22ClN5OS2

>  <Molecular Weight>
423.978000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C18H22ClN5OS2/c1-10(2)7-12(8-25)21-15-14-16(22-17(20)27-14)24-18(23-15)26-9-11-5-3-4-6-13(11)19/h3-6,10,12,25H,7-9H2,1-2H3,(H3,20,21,22,23,24)/t12-/m1/s1

>  <InChI Key>
OQDFCNGDQIJPTK-GFCCVEGCSA-N

