
 CHEMBL17656

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9441   -1.0453    2.1421 C   0  0  0  0  0
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   12.3239    0.9953    1.3774 O   0  0  0  0  0
   12.8994    0.6805    2.6385 C   0  0  0  0  0
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    0.5286   -0.0714    2.4224 H   0  0  0  0  0
    1.0601   -1.6418    3.0523 H   0  0  0  0  0
    0.2198   -1.5317    1.4809 H   0  0  0  0  0
    2.3615   -2.9602    0.8685 H   0  0  0  0  0
    2.4666    1.1907    1.8949 H   0  0  0  0  0
    4.5290    2.3289    1.8095 H   0  0  0  0  0
    4.4509    2.4786    0.0484 H   0  0  0  0  0
    5.8930    1.7894    0.8594 H   0  0  0  0  0
    9.4276   -4.5863    1.3408 H   0  0  0  0  0
    7.9387   -5.0227    0.4773 H   0  0  0  0  0
    7.8459   -4.2476    2.0761 H   0  0  0  0  0
   11.6283   -2.7801   -1.2988 H   0  0  0  0  0
   12.6293   -1.4557   -1.8155 H   0  0  0  0  0
   11.3737   -1.2380   -3.9499 H   0  0  0  0  0
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   11.9854    0.7361   -1.2079 H   0  0  0  0  0
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   13.2784    1.6047    3.0834 H   0  0  0  0  0
   13.7346   -0.0151    2.5138 H   0  0  0  0  0
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    5.1989   -2.9008   -1.4298 H   0  0  0  0  0
    3.7070   -3.6859   -0.9677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL17656

>  <PubChem CID>
9931738

>  <Formula>
C21H28N4O3S

>  <Molecular Weight>
416.540000

>  <IUPAC Name>
7-[bis(2-methoxyethyl)amino]-5-methyl-3-(2,4,6-trimethylphenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)N2C3=C(C(=NC(=N3)C)N(CCOC)CCOC)SC2=O)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)N2C3=C(C(=NC(=N3)C)N(CCOC)CCOC)SC2=O)C

>  <InChI Std. ID>
InChI=1S/C21H28N4O3S/c1-13-11-14(2)17(15(3)12-13)25-20-18(29-21(25)26)19(22-16(4)23-20)24(7-9-27-5)8-10-28-6/h11-12H,7-10H2,1-6H3

>  <InChI Key>
AWOSLARSDHOWLE-UHFFFAOYSA-N

