
 CHEMBL199443

 61 66  0  0  0  0  0  0  0  0999 V2000
   -2.4189    5.2139    1.2049 C   0  0  0  0  0
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    0.6881    4.5230   -2.2236 C   0  0  0  0  0
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   -0.5339    3.6698   -4.0430 O   0  0  0  0  0
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    2.5818    5.3987   -3.9541 C   0  0  0  0  0
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    1.4247    4.4541   -5.9009 C   0  0  0  0  0
    1.1068    5.7317   -6.7070 C   0  0  0  0  0
    1.0297    5.4928   -8.1619 N   0  0  0  0  0
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   -1.5280    5.5755   -8.3926 C   0  0  0  0  0
   -1.4342    6.8667   -9.1109 N   0  0  0  0  0
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    1.0408    6.7779   -8.9168 C   0  0  0  0  0
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   -4.2952    9.2876   -8.5710 C   0  0  0  0  0
   -2.9916    8.7460   -8.4264 C   0  0  0  0  0
   -2.1048    9.3666   -7.6042 N   0  0  0  0  0
   -2.4634   10.4905   -6.9472 C   0  0  0  0  0
   -3.7058   11.0714   -7.0485 C   0  0  0  0  0
   -4.6337   10.4561   -7.8734 C   0  0  0  0  0
   -2.3037    5.9356    2.0214 H   0  0  0  0  0
   -3.4691    4.9017    1.2129 H   0  0  0  0  0
   -2.2265    5.7375    0.2626 H   0  0  0  0  0
   -2.8106    2.6756    0.4298 H   0  0  0  0  0
   -1.1787    2.1257    0.7102 H   0  0  0  0  0
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    3.3172    5.7130   -4.7117 H   0  0  0  0  0
    0.6784    3.6781   -6.0923 H   0  0  0  0  0
    2.3974    4.0589   -6.2180 H   0  0  0  0  0
    1.9208    6.4443   -6.5191 H   0  0  0  0  0
    0.2004    6.2020   -6.3099 H   0  0  0  0  0
   -0.2952    3.8245   -8.0094 H   0  0  0  0  0
   -0.1076    4.4885   -9.6063 H   0  0  0  0  0
   -2.3384    4.9552   -8.7931 H   0  0  0  0  0
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   -0.1423    8.5238   -9.3967 H   0  0  0  0  0
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   -6.2493    9.0996   -9.4938 H   0  0  0  0  0
   -1.6921   10.9214   -6.3155 H   0  0  0  0  0
   -3.9476   11.9745   -6.5011 H   0  0  0  0  0
   -5.6253   10.8922   -7.9685 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
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  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
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 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL199443

>  <PubChem CID>
9868889

>  <Formula>
C25H28N6OS

>  <Molecular Weight>
460.600000

>  <IUPAC Name>
7-methyl-3-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-d]pyrimidin-4-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CCN4CCN(CC4)C5=CC=CC6=C5N=CC=C6

>  <Isomeric SMILES>
CN1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CCN4CCN(CC4)C5=CC=CC6=C5N=CC=C6

>  <InChI Std. ID>
InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3

>  <InChI Key>
ATBLUNCHMMWNHV-UHFFFAOYSA-N

