
 CHEMBL429681

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.8496   -0.1612    1.6902 C   0  0  0  0  0
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    1.1575    0.3880    2.3394 H   0  0  0  0  0
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    2.6478    0.5205    1.3808 H   0  0  0  0  0
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   -8.8067    1.0156   -3.4667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL429681

>  <PubChem CID>
44454165

>  <Formula>
C21H27N5O2S2

>  <Molecular Weight>
445.600000

>  <IUPAC Name>
7-methyl-N-[(2S)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC=C1S(=O)(=O)N2CCN(CC2)CC(C)NC3=NC=NC4=C3SC=C4C

>  <Isomeric SMILES>
CC1=CC=CC=C1S(=O)(=O)N2CCN(CC2)C[C@H](C)NC3=NC=NC4=C3SC=C4C

>  <InChI Std. ID>
InChI=1S/C21H27N5O2S2/c1-15-6-4-5-7-18(15)30(27,28)26-10-8-25(9-11-26)12-17(3)24-21-20-19(22-14-23-21)16(2)13-29-20/h4-7,13-14,17H,8-12H2,1-3H3,(H,22,23,24)/t17-/m0/s1

>  <InChI Key>
QHZZKPZSTGOWRD-KRWDZBQOSA-N

