
 CHEMBL271013

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.1483    0.6221    1.8116 C   0  0  0  0  0
    2.9056   -0.3606    0.9219 C   0  0  0  0  0
    1.9591   -1.4526    0.3897 C   0  0  0  0  0
    2.6743   -2.3235   -0.4879 O   0  0  0  0  0
    3.4970    0.3340   -0.2460 N   0  0  0  0  0
    4.7666    0.8685    0.0119 C   0  0  0  0  0
    4.8613    2.2076    0.0597 N   0  0  0  0  0
    6.0633    2.7743    0.2637 C   0  0  0  0  0
    7.2215    2.1395    0.4545 N   0  0  0  0  0
    7.1291    0.7967    0.3742 C   0  0  0  0  0
    5.9360    0.1263    0.1445 C   0  0  0  0  0
    6.2579   -1.5571    0.0526 S   0  0  0  0  0
    7.9150   -1.2540    0.3601 C   0  0  0  0  0
    8.2500    0.0019    0.4956 N   0  0  0  0  0
    8.8000   -2.2601    0.4377 N   0  0  0  0  0
    6.1056    4.5494    0.2392 S   0  0  0  0  0
    7.3311    4.7715   -1.0881 C   0  0  0  0  0
    6.8734    4.2163   -2.4160 C   0  0  0  0  0
    5.9174    4.8958   -3.1851 C   0  0  0  0  0
    5.4584    4.3524   -4.3858 C   0  0  0  0  0
    5.9459    3.1250   -4.8288 C   0  0  0  0  0
    6.8997    2.4417   -4.0770 C   0  0  0  0  0
    7.3666    2.9875   -2.8805 C   0  0  0  0  0
    2.8139    1.4042    2.1916 H   0  0  0  0  0
    1.7102    0.1059    2.6718 H   0  0  0  0  0
    1.3385    1.1149    1.2626 H   0  0  0  0  0
    3.6844   -0.8559    1.5135 H   0  0  0  0  0
    1.1268   -1.0198   -0.1756 H   0  0  0  0  0
    1.5501   -2.0512    1.2087 H   0  0  0  0  0
    3.2190   -1.7248   -1.0390 H   0  0  0  0  0
    2.9288    1.1475   -0.4966 H   0  0  0  0  0
    9.7795   -2.0062    0.3758 H   0  0  0  0  0
    8.5641   -3.1533    0.0233 H   0  0  0  0  0
    8.2888    4.3304   -0.7893 H   0  0  0  0  0
    7.5179    5.8458   -1.1991 H   0  0  0  0  0
    5.5146    5.8477   -2.8442 H   0  0  0  0  0
    4.7132    4.8835   -4.9713 H   0  0  0  0  0
    5.5797    2.6970   -5.7581 H   0  0  0  0  0
    7.2777    1.4811   -4.4190 H   0  0  0  0  0
    8.1081    2.4373   -2.3029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  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 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  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>
CHEMBL271013

>  <PubChem CID>
11857680

>  <Formula>
C15H17N5OS2

>  <Molecular Weight>
347.455000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C15H17N5OS2/c1-9(7-21)17-12-11-13(18-14(16)23-11)20-15(19-12)22-8-10-5-3-2-4-6-10/h2-6,9,21H,7-8H2,1H3,(H3,16,17,18,19,20)/t9-/m1/s1

>  <InChI Key>
GGZXPLBOHPDZIZ-SECBINFHSA-N

