
 CHEMBL1784080

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.0444   -0.6457    0.7280 C   0  0  0  0  0
    2.5021   -0.4037    0.4718 C   0  0  0  0  0
    3.4815   -1.2565    0.9822 C   0  0  0  0  0
    4.8434   -1.0033    0.7540 C   0  0  0  0  0
    5.2684    0.1140    0.0146 C   0  0  0  0  0
    4.2657    0.9631   -0.4842 C   0  0  0  0  0
    2.9065    0.7142   -0.2558 C   0  0  0  0  0
    6.6680    0.3706   -0.2480 N   0  0  0  0  0
    7.5876   -0.6765   -0.2596 C   0  0  0  0  0
    8.8626   -0.6343   -0.5236 N   0  0  0  0  0
    9.3273    0.6404   -0.8835 C   0  0  0  0  0
    8.5079    1.7312   -0.8615 C   0  0  0  0  0
    7.1249    1.6837   -0.4759 C   0  0  0  0  0
    6.4524    2.7010   -0.3210 O   0  0  0  0  0
    9.3015    3.1433   -1.3512 S   0  0  0  0  0
   10.7507    2.2837   -1.6345 C   0  0  0  0  0
   11.8271    2.9397   -2.1086 N   0  0  0  0  0
   12.8942    2.1491   -2.3002 C   0  0  0  0  0
   12.9436    0.7902   -2.0368 C   0  0  0  0  0
   11.8261    0.1253   -1.5180 C   0  0  0  0  0
   10.6596    0.9245   -1.3320 C   0  0  0  0  0
   11.8059   -1.2318   -1.2266 N   0  0  0  0  0
   12.9464   -2.0934   -0.8884 C   0  0  0  0  0
   12.4016   -3.3062   -0.1058 C   0  0  0  0  0
   13.6011   -2.6199   -2.1744 C   0  0  0  0  0
   13.9404   -1.4087   -0.0314 C   0  0  0  0  0
   14.7518   -0.8494    0.6602 C   0  0  0  0  0
    0.8689   -1.6514    1.1235 H   0  0  0  0  0
    0.4736   -0.5541   -0.2022 H   0  0  0  0  0
    0.6648    0.0810    1.4533 H   0  0  0  0  0
    3.1955   -2.1249    1.5728 H   0  0  0  0  0
    5.5473   -1.6877    1.2184 H   0  0  0  0  0
    4.5035    1.8328   -1.0925 H   0  0  0  0  0
    2.1680    1.4054   -0.6583 H   0  0  0  0  0
    7.1694   -1.6689   -0.0446 H   0  0  0  0  0
   13.7703    2.6583   -2.6948 H   0  0  0  0  0
   13.8713    0.2705   -2.2379 H   0  0  0  0  0
   10.9215   -1.5071   -0.7941 H   0  0  0  0  0
   11.9023   -2.9917    0.8190 H   0  0  0  0  0
   13.2067   -3.9962    0.1753 H   0  0  0  0  0
   11.6693   -3.8671   -0.6984 H   0  0  0  0  0
   14.0403   -1.8226   -2.7813 H   0  0  0  0  0
   12.8702   -3.1385   -2.8062 H   0  0  0  0  0
   14.4094   -3.3261   -1.9479 H   0  0  0  0  0
   15.4632   -0.3423    1.2677 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
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 22 38  1  0  0  0
 23 26  1  0  0  0
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 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784080

>  <PubChem CID>
54582947

>  <Formula>
C21H18N4OS

>  <Molecular Weight>
374.462000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H18N4OS/c1-5-21(3,4)24-15-10-11-22-19-16(15)17-18(27-19)20(26)25(12-23-17)14-8-6-13(2)7-9-14/h1,6-12H,2-4H3,(H,22,24)

>  <InChI Key>
CFHPFTHTFUZXBT-UHFFFAOYSA-N

