
 CHEMBL414894

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.3869    1.0191    2.0835 C   0  0  0  0  0
    3.0415   -0.1162    1.3002 C   0  0  0  0  0
    2.0686   -1.3004    1.1455 C   0  0  0  0  0
    2.6837   -2.3316    0.3730 O   0  0  0  0  0
    3.4301    0.3363   -0.0568 N   0  0  0  0  0
    4.7106    0.9039   -0.1145 C   0  0  0  0  0
    4.7787    2.2215   -0.3791 N   0  0  0  0  0
    5.9828    2.8156   -0.4523 C   0  0  0  0  0
    7.1679    2.2310   -0.2893 N   0  0  0  0  0
    7.1024    0.9008   -0.0734 C   0  0  0  0  0
    5.9049    0.2026    0.0111 C   0  0  0  0  0
    6.2537   -1.4633    0.2405 S   0  0  0  0  0
    7.9289   -1.1081    0.2526 C   0  0  0  0  0
    8.2470    0.1478    0.0782 N   0  0  0  0  0
    8.8416   -2.0780    0.4214 N   0  0  0  0  0
    5.9871    4.5478   -0.8364 S   0  0  0  0  0
    6.7304    5.1494    0.7065 C   0  0  0  0  0
    7.0206    6.6253    0.6392 C   0  0  0  0  0
    6.0282    7.5619    0.9458 C   0  0  0  0  0
    6.2873    8.9264    0.8602 C   0  0  0  0  0
    7.5407    9.3856    0.4704 C   0  0  0  0  0
    8.5428    8.4666    0.1604 C   0  0  0  0  0
    8.2838    7.0941    0.2394 C   0  0  0  0  0
    5.3277    9.8137    1.1561 F   0  0  0  0  0
    4.8139    7.1429    1.3322 F   0  0  0  0  0
    3.0703    1.8677    2.1935 H   0  0  0  0  0
    2.1032    0.6832    3.0860 H   0  0  0  0  0
    1.4850    1.3831    1.5795 H   0  0  0  0  0
    3.9156   -0.4761    1.8560 H   0  0  0  0  0
    1.1504   -0.9993    0.6307 H   0  0  0  0  0
    1.8003   -1.7173    2.1208 H   0  0  0  0  0
    3.1134   -1.8623   -0.3706 H   0  0  0  0  0
    2.8040    1.0793   -0.3757 H   0  0  0  0  0
    9.7941   -1.8474    0.1645 H   0  0  0  0  0
    8.5722   -3.0352    0.2243 H   0  0  0  0  0
    7.6629    4.6104    0.9112 H   0  0  0  0  0
    6.0562    4.9394    1.5448 H   0  0  0  0  0
    7.7269   10.4531    0.4083 H   0  0  0  0  0
    9.5252    8.8169   -0.1484 H   0  0  0  0  0
    9.0743    6.3896   -0.0170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL414894

>  <PubChem CID>
44431175

>  <Formula>
C15H15F2N5OS2

>  <Molecular Weight>
383.436000

>  <IUPAC Name>
(2S)-2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C15H15F2N5OS2/c1-7(5-23)19-12-11-13(20-14(18)25-11)22-15(21-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,23H,5-6H2,1H3,(H3,18,19,20,21,22)/t7-/m0/s1

>  <InChI Key>
BDGUZDOTNGSANE-ZETCQYMHSA-N

