
 SCHEMBL842188

 42 44  0  0  0  0  0  0  0  0999 V2000
   11.6252    1.4540   -5.7556 C   0  0  0  0  0
   10.3116    1.7784   -5.1371 C   0  0  0  0  0
    9.7906    1.1107   -4.1305 N   0  0  0  0  0
    8.5633    1.6537   -3.7752 C   0  0  0  0  0
    8.1748    2.7375   -4.5429 C   0  0  0  0  0
    9.3722    3.0936   -5.7135 S   0  0  0  0  0
    7.8093    1.0355   -2.6406 C   0  0  0  0  0
    7.5634    2.1835   -1.2568 S   0  0  0  0  0
    9.2662    2.4334   -0.8239 C   0  0  0  0  0
    9.9724    1.3646   -0.4590 N   0  0  0  0  0
   11.2419    1.6461   -0.1066 C   0  0  0  0  0
   11.7558    2.9350   -0.0800 C   0  0  0  0  0
   10.9374    4.0072   -0.4291 C   0  0  0  0  0
    9.6868    3.7144   -0.8324 N   0  0  0  0  0
   11.3825    5.3184   -0.3723 N   0  0  0  0  0
   10.4878    6.4863   -0.2055 C   0  0  0  0  0
    9.4135    6.2500    0.8688 C   0  0  0  0  0
   11.3863    7.6475    0.2808 C   0  0  0  0  0
    9.8715    6.9131   -1.5672 C   0  0  0  0  0
    8.8540    6.0390   -2.0432 O   0  0  0  0  0
   13.3923    2.8728    0.4376 S   0  0  0  0  0
   13.2717    1.1702    0.5920 C   0  0  0  0  0
   12.1142    0.6495    0.2796 N   0  0  0  0  0
   14.3156    0.4346    1.0043 N   0  0  0  0  0
   11.7142    0.3721   -5.8985 H   0  0  0  0  0
   12.4377    1.7796   -5.0986 H   0  0  0  0  0
   11.7567    1.9323   -6.7311 H   0  0  0  0  0
    7.2763    3.3331   -4.4603 H   0  0  0  0  0
    8.3157    0.1311   -2.2860 H   0  0  0  0  0
    6.8213    0.7242   -2.9976 H   0  0  0  0  0
   12.2679    5.3939    0.1213 H   0  0  0  0  0
    8.6523    5.5290    0.5573 H   0  0  0  0  0
    8.8839    7.1809    1.1020 H   0  0  0  0  0
    9.8586    5.8758    1.7979 H   0  0  0  0  0
   12.1851    7.8603   -0.4390 H   0  0  0  0  0
   11.8653    7.4013    1.2364 H   0  0  0  0  0
   10.8084    8.5672    0.4260 H   0  0  0  0  0
   10.6472    6.9744   -2.3391 H   0  0  0  0  0
    9.4146    7.9053   -1.4810 H   0  0  0  0  0
    9.1472    5.1310   -1.8151 H   0  0  0  0  0
   15.2498    0.8126    0.9082 H   0  0  0  0  0
   14.2458   -0.5642    0.8398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 11 12  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL842188

>  <PubChem CID>
22288470

>  <Formula>
C14H18N6OS3

>  <Molecular Weight>
382.519000

>  <IUPAC Name>
2-[[2-amino-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-2-methylpropan-1-ol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=CS1)CSC2=NC3=C(C(=N2)NC(C)(C)CO)SC(=N3)N

>  <Isomeric SMILES>
CC1=NC(=CS1)CSC2=NC3=C(C(=N2)NC(C)(C)CO)SC(=N3)N

>  <InChI Std. ID>
InChI=1S/C14H18N6OS3/c1-7-16-8(4-22-7)5-23-13-18-10-9(24-12(15)17-10)11(19-13)20-14(2,3)6-21/h4,21H,5-6H2,1-3H3,(H3,15,17,18,19,20)

>  <InChI Key>
BJIJCFPWEFGUKA-UHFFFAOYSA-N

