
 CHEMBL3330817

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1935   -1.2477    0.6197 C   0  0  0  0  0
    2.5121    0.0015    0.6205 O   0  0  0  0  0
    3.2469    1.1043    0.2903 C   0  0  0  0  0
    2.5282    2.2952    0.2275 C   0  0  0  0  0
    3.1594    3.5026   -0.1061 C   0  0  0  0  0
    4.5365    3.5565   -0.3807 C   0  0  0  0  0
    5.2427    2.3445   -0.3029 C   0  0  0  0  0
    4.6099    1.1341    0.0233 C   0  0  0  0  0
    5.1932    4.8012   -0.7178 N   0  0  0  0  0
    4.6521    6.0121   -0.2949 C   0  0  0  0  0
    5.0886    7.2168   -0.5149 N   0  0  0  0  0
    6.2727    7.2751   -1.2580 C   0  0  0  0  0
    6.8867    6.1412   -1.7053 C   0  0  0  0  0
    6.3673    4.8148   -1.4975 C   0  0  0  0  0
    6.8865    3.8241   -2.0073 O   0  0  0  0  0
    8.3163    6.4737   -2.5519 S   0  0  0  0  0
    8.0990    8.1622   -2.3378 C   0  0  0  0  0
    6.9557    8.4803   -1.6175 C   0  0  0  0  0
    6.5737    9.8741   -1.3653 C   0  0  0  0  0
    5.2213   10.2491   -1.3825 C   0  0  0  0  0
    4.8394   11.5796   -1.1751 C   0  0  0  0  0
    5.8039   12.5597   -0.9529 C   0  0  0  0  0
    7.1503   12.2068   -0.9290 C   0  0  0  0  0
    7.5252   10.8775   -1.1282 C   0  0  0  0  0
    8.8358   10.5897   -1.0825 F   0  0  0  0  0
    2.4685   -2.0247    0.8807 H   0  0  0  0  0
    3.9862   -1.2656    1.3750 H   0  0  0  0  0
    3.5890   -1.4809   -0.3746 H   0  0  0  0  0
    1.4585    2.2849    0.4268 H   0  0  0  0  0
    2.5184    4.3759   -0.1856 H   0  0  0  0  0
    6.3172    2.2990   -0.4642 H   0  0  0  0  0
    5.2221    0.2386    0.0624 H   0  0  0  0  0
    3.7530    5.9302    0.3304 H   0  0  0  0  0
    8.8307    8.8354   -2.7646 H   0  0  0  0  0
    4.4448    9.5100   -1.5669 H   0  0  0  0  0
    3.7854   11.8470   -1.1916 H   0  0  0  0  0
    5.5070   13.5938   -0.7980 H   0  0  0  0  0
    7.9160   12.9568   -0.7564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3330817

>  <PubChem CID>
78321115

>  <Formula>
C19H13FN2O2S

>  <Molecular Weight>
352.383000

>  <IUPAC Name>
7-(2-fluorophenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC=C3C4=CC=CC=C4F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC=C3C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C19H13FN2O2S/c1-24-13-8-6-12(7-9-13)22-11-21-17-15(10-25-18(17)19(22)23)14-4-2-3-5-16(14)20/h2-11H,1H3

>  <InChI Key>
BEPYXQHMZVDWQX-UHFFFAOYSA-N

