
 CHEMBL215240

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.9395   -0.9991    1.4639 C   0  0  0  0  0
    2.3721   -0.9978    1.0280 C   0  0  0  0  0
    3.1394   -2.1581    1.0944 C   0  0  0  0  0
    4.4835   -2.1701    0.7175 C   0  0  0  0  0
    5.1171   -1.0032    0.2676 C   0  0  0  0  0
    4.3408    0.1710    0.2190 C   0  0  0  0  0
    2.9906    0.1763    0.5977 C   0  0  0  0  0
    6.5062   -0.9943   -0.1268 N   0  0  0  0  0
    7.2539    0.1718   -0.0040 C   0  0  0  0  0
    8.4895    0.3764   -0.3412 N   0  0  0  0  0
    9.1432   -0.7382   -0.8827 C   0  0  0  0  0
    8.4962   -1.9299   -1.0215 C   0  0  0  0  0
    7.1172   -2.1434   -0.6653 C   0  0  0  0  0
    6.5447   -3.2113   -0.8701 O   0  0  0  0  0
    9.4886   -3.1228   -1.6851 S   0  0  0  0  0
   10.8256   -2.0347   -1.8057 C   0  0  0  0  0
   10.5118   -0.7482   -1.3361 C   0  0  0  0  0
   11.5300    0.2551   -1.3688 C   0  0  0  0  0
   12.7602   -0.1776   -1.8921 C   0  0  0  0  0
   13.0532   -1.4140   -2.3480 N   0  0  0  0  0
   12.0897   -2.3505   -2.3035 C   0  0  0  0  0
   11.3197    1.5713   -0.9132 N   0  0  0  0  0
   10.5967    2.3827   -1.8943 C   0  0  0  0  0
   12.4548    2.2436   -0.2858 C   0  0  0  0  0
    2.5863   -3.2961    1.5385 F   0  0  0  0  0
    0.4727   -1.9730    1.2820 H   0  0  0  0  0
    0.3617   -0.2558    0.9044 H   0  0  0  0  0
    0.8720   -0.7682    2.5313 H   0  0  0  0  0
    5.0100   -3.1140    0.8229 H   0  0  0  0  0
    4.7436    1.1075   -0.1593 H   0  0  0  0  0
    2.4246    1.1045    0.5405 H   0  0  0  0  0
    6.7293    1.0154    0.4667 H   0  0  0  0  0
   13.5939    0.5134   -1.9805 H   0  0  0  0  0
   12.3481   -3.3379   -2.6692 H   0  0  0  0  0
    9.6901    1.8904   -2.2604 H   0  0  0  0  0
   11.2331    2.6160   -2.7560 H   0  0  0  0  0
   10.2859    3.3286   -1.4367 H   0  0  0  0  0
   12.9440    1.5949    0.4499 H   0  0  0  0  0
   12.1052    3.1318    0.2523 H   0  0  0  0  0
   13.1942    2.5720   -1.0249 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 21 34  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215240

>  <PubChem CID>
11688952

>  <Formula>
C18H15FN4OS

>  <Molecular Weight>
354.403000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N2C=NC3=C(C2=O)SC4=C3C(=CN=C4)N(C)C)F

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N2C=NC3=C(C2=O)SC4=C3C(=CN=C4)N(C)C)F

>  <InChI Std. ID>
InChI=1S/C18H15FN4OS/c1-10-4-5-11(6-12(10)19)23-9-21-16-15-13(22(2)3)7-20-8-14(15)25-17(16)18(23)24/h4-9H,1-3H3

>  <InChI Key>
BFSQSXYELOIUJW-UHFFFAOYSA-N

