
 CHEMBL426018

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.6584    3.5132    2.8587 C   0  0  0  0  0
    3.0900    3.2367    2.4270 C   0  0  0  0  0
    3.3788    3.8179    1.0419 C   0  0  0  0  0
    4.8058    3.5736    0.6188 C   0  0  0  0  0
    5.1834    2.3606    0.0398 C   0  0  0  0  0
    6.5170    2.1257   -0.3250 C   0  0  0  0  0
    7.5166    3.0933   -0.1223 C   0  0  0  0  0
    7.1170    4.3073    0.4594 C   0  0  0  0  0
    5.7860    4.5436    0.8294 C   0  0  0  0  0
    8.8902    2.8427   -0.4937 N   0  0  0  0  0
    9.1851    1.9363   -1.5060 C   0  0  0  0  0
   10.3496    1.5625   -1.9436 N   0  0  0  0  0
   11.4388    2.1827   -1.3169 C   0  0  0  0  0
   11.2428    3.1072   -0.3301 C   0  0  0  0  0
    9.9503    3.4776    0.1787 C   0  0  0  0  0
    9.8238    4.2309    1.1414 O   0  0  0  0  0
   12.6982    3.7587    0.2375 S   0  0  0  0  0
   13.6051    2.7915   -0.8400 C   0  0  0  0  0
   14.9475    2.9100   -0.8441 N   0  0  0  0  0
   15.5580    2.1038   -1.7220 C   0  0  0  0  0
   14.9191    1.2048   -2.5565 C   0  0  0  0  0
   13.5165    1.0777   -2.5351 C   0  0  0  0  0
   12.8236    1.9413   -1.6274 C   0  0  0  0  0
   12.8562    0.1412   -3.3578 N   0  0  0  0  0
   12.3624   -1.0064   -2.5911 C   0  0  0  0  0
   13.4831   -0.2072   -4.6307 C   0  0  0  0  0
    1.4681    3.0751    3.8435 H   0  0  0  0  0
    0.9441    3.0810    2.1508 H   0  0  0  0  0
    1.4698    4.5896    2.9243 H   0  0  0  0  0
    3.2607    2.1533    2.4253 H   0  0  0  0  0
    3.7770    3.6644    3.1674 H   0  0  0  0  0
    3.1745    4.8962    1.0368 H   0  0  0  0  0
    2.7019    3.3795    0.2977 H   0  0  0  0  0
    4.4434    1.5784   -0.1192 H   0  0  0  0  0
    6.7444    1.1399   -0.7215 H   0  0  0  0  0
    7.8188    5.1214    0.6237 H   0  0  0  0  0
    5.5280    5.4977    1.2856 H   0  0  0  0  0
    8.3131    1.5059   -2.0158 H   0  0  0  0  0
   16.6415    2.1907   -1.7404 H   0  0  0  0  0
   15.5308    0.5883   -3.2049 H   0  0  0  0  0
   13.1867   -1.5353   -2.0978 H   0  0  0  0  0
   11.8591   -1.7176   -3.2558 H   0  0  0  0  0
   11.6335   -0.7156   -1.8295 H   0  0  0  0  0
   13.8133    0.6869   -5.1713 H   0  0  0  0  0
   12.7568   -0.7177   -5.2726 H   0  0  0  0  0
   14.3351   -0.8823   -4.4918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL426018

>  <PubChem CID>
11530673

>  <Formula>
C20H20N4OS

>  <Molecular Weight>
364.467000

>  <IUPAC Name>
9-(dimethylamino)-3-(4-propylphenyl)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)C

>  <Isomeric SMILES>
CCCC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H20N4OS/c1-4-5-13-6-8-14(9-7-13)24-12-22-17-16-15(23(2)3)10-11-21-19(16)26-18(17)20(24)25/h6-12H,4-5H2,1-3H3

>  <InChI Key>
BDERYSXUUIVLID-UHFFFAOYSA-N

