
 CHEMBL202396

 39 42  0  0  0  0  0  0  0  0999 V2000
    8.2622    2.7396   -2.2992 C   0  0  0  0  0
    7.0237    2.8563   -1.6693 C   0  0  0  0  0
    6.2033    1.7362   -1.5330 C   0  0  0  0  0
    6.6221    0.4953   -2.0193 C   0  0  0  0  0
    7.8436    0.3875   -2.6876 C   0  0  0  0  0
    8.6704    1.5068   -2.8106 C   0  0  0  0  0
    5.7319   -0.5430   -1.8697 O   0  0  0  0  0
    6.1994   -1.8152   -1.6292 C   0  0  0  0  0
    7.3042   -2.1062   -0.8278 C   0  0  0  0  0
    7.6803   -3.4338   -0.6197 C   0  0  0  0  0
    6.9287   -4.4727   -1.1726 C   0  0  0  0  0
    5.7889   -4.1961   -1.9413 C   0  0  0  0  0
    5.4358   -2.8559   -2.1648 C   0  0  0  0  0
    4.9278   -5.3107   -2.4869 C   0  0  0  0  0
    5.7603   -6.3616   -3.7137 S   0  0  0  0  0
    5.9468   -5.2050   -5.0477 C   0  0  0  0  0
    5.0169   -4.2608   -5.2015 N   0  0  0  0  0
    5.2405   -3.4082   -6.2188 C   0  0  0  0  0
    6.3249   -3.5141   -7.0781 C   0  0  0  0  0
    7.2027   -4.5498   -6.8571 C   0  0  0  0  0
    7.0136   -5.3973   -5.8360 N   0  0  0  0  0
    8.5815   -4.8505   -7.8215 Cl  0  0  0  0  0
    6.2504   -2.2541   -8.2342 S   0  0  0  0  0
    4.8194   -1.6683   -7.4909 C   0  0  0  0  0
    4.3850   -2.3587   -6.4710 N   0  0  0  0  0
    4.1965   -0.5744   -7.9526 N   0  0  0  0  0
    8.9048    3.6096   -2.4015 H   0  0  0  0  0
    6.6961    3.8190   -1.2876 H   0  0  0  0  0
    5.2356    1.8290   -1.0484 H   0  0  0  0  0
    8.1624   -0.5572   -3.1163 H   0  0  0  0  0
    9.6315    1.4182   -3.3131 H   0  0  0  0  0
    7.8777   -1.3128   -0.3579 H   0  0  0  0  0
    8.5545   -3.6606   -0.0128 H   0  0  0  0  0
    7.2310   -5.5011   -0.9877 H   0  0  0  0  0
    4.5560   -2.6118   -2.7581 H   0  0  0  0  0
    3.9909   -4.9230   -2.9024 H   0  0  0  0  0
    4.6332   -5.9519   -1.6477 H   0  0  0  0  0
    4.3817   -0.2507   -8.8938 H   0  0  0  0  0
    3.2540   -0.4078   -7.6178 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL202396

>  <PubChem CID>
22649172

>  <Formula>
C18H13ClN4OS2

>  <Molecular Weight>
400.899000

>  <IUPAC Name>
7-chloro-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CSC3=NC4=C(C(=N3)Cl)SC(=N4)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CSC3=NC4=C(C(=N3)Cl)SC(=N4)N

>  <InChI Std. ID>
InChI=1S/C18H13ClN4OS2/c19-15-14-16(22-17(20)26-14)23-18(21-15)25-10-11-5-4-8-13(9-11)24-12-6-2-1-3-7-12/h1-9H,10H2,(H2,20,21,22,23)

>  <InChI Key>
BBRPBHRKHWZOSQ-UHFFFAOYSA-N

