
 CHEMBL224375

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.7118   -0.0157    0.2820 C   0  0  0  0  0
    2.0758    0.0316   -0.2250 N   0  0  0  0  0
    2.2561   -0.5449   -1.5593 C   0  0  0  0  0
    2.8371    1.2123   -0.0297 C   0  0  0  0  0
    2.3967    2.5756    0.0403 C   0  0  0  0  0
    1.1458    3.2788   -0.1154 C   0  0  0  0  0
    1.2329    4.6324    0.0561 C   0  0  0  0  0
    0.1179    5.5373   -0.0478 C   0  0  0  0  0
    0.2554    6.7582    0.0195 O   0  0  0  0  0
   -1.1029    4.8805   -0.2870 N   0  0  0  0  0
   -1.0949    3.5033   -0.4661 C   0  0  0  0  0
   -0.0857    2.6873   -0.4179 N   0  0  0  0  0
   -2.3451    5.6158   -0.3745 C   0  0  0  0  0
   -2.5298    6.8357    0.2972 C   0  0  0  0  0
   -3.7378    7.5443    0.2226 C   0  0  0  0  0
   -4.8094    7.0524   -0.5269 C   0  0  0  0  0
   -4.6440    5.8366   -1.1987 C   0  0  0  0  0
   -3.4325    5.1333   -1.1252 C   0  0  0  0  0
   -6.1181    7.7997   -0.6165 C   0  0  0  0  0
   -6.4776    8.0662   -1.9026 F   0  0  0  0  0
   -7.1521    7.0952   -0.0785 F   0  0  0  0  0
   -6.1086    8.9998    0.0263 F   0  0  0  0  0
    2.8094    5.1378    0.3828 S   0  0  0  0  0
    3.3890    3.5342    0.2924 C   0  0  0  0  0
    4.7098    3.3318    0.4668 N   0  0  0  0  0
    5.0825    2.0514    0.3838 C   0  0  0  0  0
    4.2234    0.9995    0.1470 C   0  0  0  0  0
    0.5828    0.5795    1.1920 H   0  0  0  0  0
    0.4738   -1.0509    0.5527 H   0  0  0  0  0
   -0.0148    0.2796   -0.4797 H   0  0  0  0  0
    1.6948   -1.4823   -1.6441 H   0  0  0  0  0
    3.3055   -0.7880   -1.7588 H   0  0  0  0  0
    1.8969    0.1382   -2.3372 H   0  0  0  0  0
   -2.0777    3.0458   -0.6412 H   0  0  0  0  0
   -1.7522    7.2644    0.9262 H   0  0  0  0  0
   -3.8292    8.4870    0.7622 H   0  0  0  0  0
   -5.4594    5.4322   -1.7986 H   0  0  0  0  0
   -3.3646    4.2237   -1.7166 H   0  0  0  0  0
    6.1445    1.8713    0.5280 H   0  0  0  0  0
    4.6214   -0.0113    0.1277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 27  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 23  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 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 39  1  0  0  0
 27 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224375

>  <PubChem CID>
11560185

>  <Formula>
C18H13F3N4OS

>  <Molecular Weight>
390.384000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H13F3N4OS/c1-24(2)12-7-8-22-16-13(12)14-15(27-16)17(26)25(9-23-14)11-5-3-10(4-6-11)18(19,20)21/h3-9H,1-2H3

>  <InChI Key>
BHDZUAZIRRYQON-UHFFFAOYSA-N

