
 CHEMBL225124

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.6440    0.2051   -0.7279 C   0  0  0  0  0
    2.0485    0.4095   -1.0638 N   0  0  0  0  0
    2.3506    0.3982   -2.4948 C   0  0  0  0  0
    2.7425    1.4360   -0.3755 C   0  0  0  0  0
    2.2649    2.7230    0.0277 C   0  0  0  0  0
    1.0649    3.4909   -0.1779 C   0  0  0  0  0
    1.0424    4.6861    0.4880 C   0  0  0  0  0
   -0.0731    5.5950    0.4729 C   0  0  0  0  0
   -0.0559    6.6804    1.0516 O   0  0  0  0  0
   -1.1439    5.1274   -0.3087 N   0  0  0  0  0
   -1.0163    3.9238   -0.9901 C   0  0  0  0  0
   -0.0120    3.1011   -0.9848 N   0  0  0  0  0
   -2.3658    5.8782   -0.4122 C   0  0  0  0  0
   -2.8630    6.6128    0.6790 C   0  0  0  0  0
   -4.0722    7.3112    0.5902 C   0  0  0  0  0
   -4.7906    7.2907   -0.5955 C   0  0  0  0  0
   -4.3219    6.5847   -1.6943 C   0  0  0  0  0
   -3.1190    5.8776   -1.6025 C   0  0  0  0  0
   -5.9474    7.9589   -0.6816 F   0  0  0  0  0
    2.4843    4.9892    1.3097 S   0  0  0  0  0
    3.1446    3.5008    0.7919 C   0  0  0  0  0
    4.4070    3.1989    1.1553 N   0  0  0  0  0
    4.8297    2.0055    0.7206 C   0  0  0  0  0
    4.0685    1.1206   -0.0150 C   0  0  0  0  0
    0.4096    0.5005    0.3010 H   0  0  0  0  0
    0.4184   -0.8652   -0.8056 H   0  0  0  0  0
   -0.0258    0.7146   -1.4261 H   0  0  0  0  0
    1.9871    1.3076   -2.9864 H   0  0  0  0  0
    1.8688   -0.4632   -2.9718 H   0  0  0  0  0
    3.4263    0.3022   -2.6772 H   0  0  0  0  0
   -1.8974    3.6258   -1.5775 H   0  0  0  0  0
   -2.3412    6.6326    1.6346 H   0  0  0  0  0
   -4.4538    7.8654    1.4430 H   0  0  0  0  0
   -4.8913    6.5958   -2.6182 H   0  0  0  0  0
   -2.7664    5.3729   -2.4976 H   0  0  0  0  0
    5.8478    1.7495    1.0034 H   0  0  0  0  0
    4.4878    0.1572   -0.2897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 36  1  0  0  0
 24 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL225124

>  <PubChem CID>
11667270

>  <Formula>
C17H13FN4OS

>  <Molecular Weight>
340.376000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)F)SC2=NC=C1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)F)SC2=NC=C1

>  <InChI Std. ID>
InChI=1S/C17H13FN4OS/c1-21(2)12-7-8-19-16-13(12)14-15(24-16)17(23)22(9-20-14)11-5-3-10(18)4-6-11/h3-9H,1-2H3

>  <InChI Key>
BHOLPZFHFOLKCI-UHFFFAOYSA-N

