
 CHEMBL1784050

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.5912   -0.3186    0.7838 C   0  0  0  0  0
    2.9621   -0.0809    0.4818 O   0  0  0  0  0
    3.3512    1.2217    0.3494 C   0  0  0  0  0
    2.5638    2.3585    0.4660 C   0  0  0  0  0
    3.1048    3.6399    0.2889 C   0  0  0  0  0
    4.4669    3.8531    0.0086 C   0  0  0  0  0
    5.2485    2.6870   -0.1050 C   0  0  0  0  0
    4.7001    1.4004    0.0578 C   0  0  0  0  0
    5.0235    5.1921   -0.1821 N   0  0  0  0  0
    6.3206    5.3683   -0.6666 C   0  0  0  0  0
    6.9531    6.4748   -0.9402 N   0  0  0  0  0
    6.1871    7.6319   -0.7582 C   0  0  0  0  0
    4.9265    7.5697   -0.2443 C   0  0  0  0  0
    4.2836    6.3477    0.1547 C   0  0  0  0  0
    3.2203    6.3580    0.7693 O   0  0  0  0  0
    4.2024    9.0960   -0.1302 S   0  0  0  0  0
    5.5853    9.8509   -0.7903 C   0  0  0  0  0
    5.5889   11.1861   -0.9703 N   0  0  0  0  0
    6.7222   11.6558   -1.5139 C   0  0  0  0  0
    7.8221   10.8888   -1.8564 C   0  0  0  0  0
    7.8152    9.5046   -1.6274 C   0  0  0  0  0
    6.6165    8.9584   -1.0877 C   0  0  0  0  0
    8.9104    8.6967   -1.9617 N   0  0  0  0  0
   10.2504    9.2420   -1.8142 C   0  0  0  0  0
   11.2476    8.1619   -1.7791 C   0  0  0  0  0
   12.0869    7.3090   -1.7334 C   0  0  0  0  0
    1.2538    2.2776    0.7421 F   0  0  0  0  0
    1.4457   -1.4018    0.8427 H   0  0  0  0  0
    0.9388    0.0571   -0.0114 H   0  0  0  0  0
    1.3229    0.1041    1.7575 H   0  0  0  0  0
    2.3810    4.4437    0.3652 H   0  0  0  0  0
    6.3143    2.7040   -0.3056 H   0  0  0  0  0
    5.3434    0.5276   -0.0427 H   0  0  0  0  0
    6.8893    4.4531   -0.8538 H   0  0  0  0  0
    6.7323   12.7302   -1.6820 H   0  0  0  0  0
    8.6768   11.3820   -2.3056 H   0  0  0  0  0
    8.7938    7.7406   -1.6191 H   0  0  0  0  0
   10.3359    9.8303   -0.8928 H   0  0  0  0  0
   10.4723    9.9033   -2.6600 H   0  0  0  0  0
   12.8451    6.5587   -1.6878 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  9  1  0  0  0
  7  8  2  0  0  0
  7 32  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  3  0  0  0
 26 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784050

>  <PubChem CID>
54585850

>  <Formula>
C19H13FN4O2S

>  <Molecular Weight>
380.397000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C19H13FN4O2S/c1-3-7-21-13-6-8-22-18-15(13)16-17(27-18)19(25)24(10-23-16)11-4-5-14(26-2)12(20)9-11/h1,4-6,8-10H,7H2,2H3,(H,21,22)

>  <InChI Key>
CSZHNKILGMSWKB-UHFFFAOYSA-N

