
 CHEMBL1783868

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.9685   -0.2248    0.4984 C   0  0  0  0  0
    2.4415    0.0061    0.3364 C   0  0  0  0  0
    3.3788   -0.8624    0.8970 C   0  0  0  0  0
    4.7530   -0.6317    0.7374 C   0  0  0  0  0
    5.2305    0.4773    0.0184 C   0  0  0  0  0
    4.2726    1.3481   -0.5259 C   0  0  0  0  0
    2.9000    1.1184   -0.3697 C   0  0  0  0  0
    6.6435    0.6989   -0.1796 N   0  0  0  0  0
    7.5208   -0.3835   -0.2166 C   0  0  0  0  0
    8.8050   -0.3778   -0.4280 N   0  0  0  0  0
    9.3347    0.8965   -0.6799 C   0  0  0  0  0
    8.5582    2.0183   -0.6254 C   0  0  0  0  0
    7.1511    2.0044   -0.3304 C   0  0  0  0  0
    6.4975    3.0363   -0.1846 O   0  0  0  0  0
    9.4412    3.4264   -0.9465 S   0  0  0  0  0
   10.8703    2.5256   -1.2051 C   0  0  0  0  0
   12.0057    3.1665   -1.5455 N   0  0  0  0  0
   13.0457    2.3450   -1.7576 C   0  0  0  0  0
   13.0153    0.9662   -1.6366 C   0  0  0  0  0
   11.8329    0.3176   -1.2528 C   0  0  0  0  0
   10.6980    1.1507   -1.0390 C   0  0  0  0  0
   11.7480   -1.0765   -1.1632 N   0  0  0  0  0
   12.8916   -1.8354   -0.6895 C   0  0  0  0  0
   12.5083   -3.2937   -0.6419 C   0  0  0  0  0
   12.6119   -4.0918   -1.7194 C   0  0  0  0  0
   12.0520   -3.8190    0.6878 C   0  0  0  0  0
    0.7635   -1.1840    0.9848 H   0  0  0  0  0
    0.4780   -0.2383   -0.4806 H   0  0  0  0  0
    0.5273    0.5685    1.1102 H   0  0  0  0  0
    3.0496   -1.7262    1.4715 H   0  0  0  0  0
    5.4265   -1.3243    1.2348 H   0  0  0  0  0
    4.5609    2.2141   -1.1177 H   0  0  0  0  0
    2.1932    1.8176   -0.8128 H   0  0  0  0  0
    7.0527   -1.3681   -0.0775 H   0  0  0  0  0
   13.9641    2.8454   -2.0559 H   0  0  0  0  0
   13.9166    0.4097   -1.8655 H   0  0  0  0  0
   10.8474   -1.3753   -0.7831 H   0  0  0  0  0
   13.2120   -1.4912    0.3013 H   0  0  0  0  0
   13.7455   -1.7198   -1.3677 H   0  0  0  0  0
   12.9449   -3.6998   -2.6766 H   0  0  0  0  0
   12.3514   -5.1446   -1.6807 H   0  0  0  0  0
   12.8325   -3.6713    1.4416 H   0  0  0  0  0
   11.8280   -4.8904    0.6510 H   0  0  0  0  0
   11.1471   -3.2975    1.0144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 12 15  1  0  0  0
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 18 35  1  0  0  0
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 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 39  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
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 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1783868

>  <PubChem CID>
54585405

>  <Formula>
C20H18N4OS

>  <Molecular Weight>
362.451000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC(=C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC(=C)C

>  <InChI Std. ID>
InChI=1S/C20H18N4OS/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(26-19)20(25)24(11-23-17)14-6-4-13(3)5-7-14/h4-9,11H,1,10H2,2-3H3,(H,21,22)

>  <InChI Key>
AFKSTFXIAKZKBK-UHFFFAOYSA-N

