
 CHEMBL3589154

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.8696   -4.8155   -6.7274 O   0  0  0  0  0
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    3.4418   -1.2937   -4.1034 O   0  0  0  0  0
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    1.4484   -0.2127    0.2423 O   0  0  0  0  0
    3.4597   -1.7138    1.1048 H   0  0  0  0  0
    3.5227   -0.1464    1.8858 H   0  0  0  0  0
    4.7590   -0.5744    0.6838 H   0  0  0  0  0
    2.8923    1.9652    0.6235 H   0  0  0  0  0
    2.4247    1.8792   -1.0655 H   0  0  0  0  0
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    5.2983   -1.6760   -5.0036 H   0  0  0  0  0
    1.2311   -1.1563    0.1217 H   0  0  0  0  0
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  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3589154

>  <PubChem CID>
16718619

>  <Formula>
C23H21ClN2O4S

>  <Molecular Weight>
456.941000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(COC1=C(C=C(C=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC)O

>  <Isomeric SMILES>
CC(C)(COC1=C(C=C(C=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC)O

>  <InChI Std. ID>
InChI=1S/C23H21ClN2O4S/c1-23(2,28)12-30-18-9-8-16(10-19(18)29-3)26-13-25-17-11-20(31-21(17)22(26)27)14-4-6-15(24)7-5-14/h4-11,13,28H,12H2,1-3H3

>  <InChI Key>
GRPZZKMUWKOODM-UHFFFAOYSA-N

