
 CHEMBL1783862

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.0806    1.1469    2.9872 C   0  0  0  0  0
    3.4179    1.2236    2.5040 O   0  0  0  0  0
    3.5924    1.7247    1.2415 C   0  0  0  0  0
    2.5922    2.0695    0.3299 C   0  0  0  0  0
    2.9161    2.6088   -0.9107 C   0  0  0  0  0
    4.2522    2.8203   -1.2512 C   0  0  0  0  0
    5.2796    2.4619   -0.3662 C   0  0  0  0  0
    4.9357    1.8993    0.8731 C   0  0  0  0  0
    6.6463    2.6635   -0.7313 N   0  0  0  0  0
    7.5731    1.6454   -0.5279 C   0  0  0  0  0
    8.8281    1.6346   -0.8688 N   0  0  0  0  0
    9.2635    2.8197   -1.4883 C   0  0  0  0  0
    8.4319    3.8889   -1.6658 C   0  0  0  0  0
    7.0398    3.8778   -1.3167 C   0  0  0  0  0
    6.2912    4.8385   -1.4878 O   0  0  0  0  0
    9.2305    5.2246   -2.3303 S   0  0  0  0  0
   10.6902    4.3445   -2.4556 C   0  0  0  0  0
   11.7839    4.9381   -2.9719 N   0  0  0  0  0
   12.8423    4.1183   -3.0778 C   0  0  0  0  0
   12.8615    2.7813   -2.7165 C   0  0  0  0  0
   11.7216    2.1887   -2.1581 C   0  0  0  0  0
   10.5813    3.0270   -2.0100 C   0  0  0  0  0
   11.6568    0.8329   -1.8460 N   0  0  0  0  0
   12.8429    0.0733   -1.5201 C   0  0  0  0  0
   12.3943   -1.2993   -1.1236 C   0  0  0  0  0
   12.4417   -1.7809    0.1260 C   0  0  0  0  0
    1.2925    1.8946    0.6078 F   0  0  0  0  0
    2.1215    0.8265    4.0329 H   0  0  0  0  0
    1.5103    0.3950    2.4327 H   0  0  0  0  0
    1.5870    2.1246    2.9635 H   0  0  0  0  0
    2.1234    2.8670   -1.6069 H   0  0  0  0  0
    4.4765    3.2414   -2.2298 H   0  0  0  0  0
    5.7039    1.6473    1.6015 H   0  0  0  0  0
    7.1593    0.7402   -0.0543 H   0  0  0  0  0
   13.7310    4.5808   -3.5012 H   0  0  0  0  0
   13.7682    2.2130   -2.8875 H   0  0  0  0  0
   10.8165    0.5967   -1.3135 H   0  0  0  0  0
   13.4059    0.5536   -0.7117 H   0  0  0  0  0
   13.5016   -0.0194   -2.3917 H   0  0  0  0  0
   12.0170   -1.9318   -1.9239 H   0  0  0  0  0
   12.8074   -1.1791    0.9525 H   0  0  0  0  0
   12.1024   -2.7879    0.3467 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1783862

>  <PubChem CID>
54584443

>  <Formula>
C19H15FN4O2S

>  <Molecular Weight>
382.413000

>  <IUPAC Name>
3-(4-fluoro-3-methoxyphenyl)-9-(prop-2-enylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC=C)F

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC=C)F

>  <InChI Std. ID>
InChI=1S/C19H15FN4O2S/c1-3-7-21-13-6-8-22-18-15(13)16-17(27-18)19(25)24(10-23-16)11-4-5-12(20)14(9-11)26-2/h3-6,8-10H,1,7H2,2H3,(H,21,22)

>  <InChI Key>
APAUJASDVVDRFR-UHFFFAOYSA-N

