
 CHEMBL224672

 46 49  0  0  0  0  0  0  0  0999 V2000
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    2.5640    0.2760    0.1951 C   0  0  0  0  0
    2.5578   -1.2420   -0.0511 C   0  0  0  0  0
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    4.6316    1.3232   -0.8384 N   0  0  0  0  0
    5.5279    0.2748   -0.8415 C   0  0  0  0  0
    6.8167    0.3231   -0.7157 N   0  0  0  0  0
    7.3492    1.6067   -0.5479 C   0  0  0  0  0
    6.5361    2.7057   -0.5911 C   0  0  0  0  0
    5.1101    2.6375   -0.7531 C   0  0  0  0  0
    4.3777    3.6246   -0.8127 O   0  0  0  0  0
    7.3981    4.1475   -0.4378 S   0  0  0  0  0
    8.8757    3.2987   -0.2953 C   0  0  0  0  0
   10.0108    4.0134   -0.1599 N   0  0  0  0  0
   11.1160    3.2672   -0.0482 C   0  0  0  0  0
   11.1386    1.8882   -0.0565 C   0  0  0  0  0
    9.9465    1.1444   -0.1881 C   0  0  0  0  0
    8.7411    1.9041   -0.3323 C   0  0  0  0  0
   10.1144   -0.2643   -0.1385 N   0  0  0  0  0
   10.5729   -0.8070   -1.4186 C   0  0  0  0  0
    9.0829   -1.0525    0.5252 C   0  0  0  0  0
    1.1277    1.8107    0.7771 H   0  0  0  0  0
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    3.1465    0.4657    1.1069 H   0  0  0  0  0
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    3.5651   -1.6455    0.0918 H   0  0  0  0  0
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    3.8258   -1.2614   -2.6081 H   0  0  0  0  0
    2.3340   -1.1594   -3.5120 H   0  0  0  0  0
    3.3815    1.0839   -3.1381 H   0  0  0  0  0
    1.7328    0.9402   -2.5577 H   0  0  0  0  0
    2.7193    2.1053   -0.8907 H   0  0  0  0  0
    5.0793   -0.7138   -0.9689 H   0  0  0  0  0
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   12.0856    1.3707    0.0686 H   0  0  0  0  0
    9.8416   -0.6247   -2.2144 H   0  0  0  0  0
   10.7235   -1.8895   -1.3368 H   0  0  0  0  0
   11.5351   -0.3747   -1.7150 H   0  0  0  0  0
    8.5765   -0.4977    1.3222 H   0  0  0  0  0
    9.5578   -1.9185    1.0006 H   0  0  0  0  0
    8.3530   -1.4527   -0.1838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
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  2 28  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  9 10  2  0  0  0
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 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL224672

>  <PubChem CID>
11515679

>  <Formula>
C18H22N4OS

>  <Molecular Weight>
342.461000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCCC1N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)C

>  <Isomeric SMILES>
CC1CCCCC1N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)C

>  <InChI Std. ID>
InChI=1S/C18H22N4OS/c1-11-6-4-5-7-12(11)22-10-20-15-14-13(21(2)3)8-9-19-17(14)24-16(15)18(22)23/h8-12H,4-7H2,1-3H3

>  <InChI Key>
DJZFVYFKKWLWNN-UHFFFAOYSA-N

