
  CDK     0330161453

 21 22  0  0  0  0  0  0  0  0999 V2000
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   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -5.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -5.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -7.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -8.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
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 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL201666

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
154.0

> <DAT_Activity Values_all>
154.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2350.0

> <SERT_Activity Values_all>
2350.0

$$$$

  CDK     0330161453

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    5.9108   -5.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL201960

> <DAT_PMIDs_all>
16480278, 19442525

> <DAT_Activity Value (Max)>
32.0

> <DAT_Activity Values_all>
52.0, 32.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2780.0

> <SERT_Activity Values_all>
2780.0

$$$$

  CDK     0330161453

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.7974   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9108   -7.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -7.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 18 22  2  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL201976

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
122.0

> <DAT_Activity Values_all>
122.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2180.0

> <SERT_Activity Values_all>
2180.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.0567   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL201978

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
55.0

> <DAT_Activity Values_all>
55.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
441.0

> <SERT_Activity Values_all>
441.0

$$$$

  CDK     0330161453

 19 20  0  0  0  0  0  0  0  0999 V2000
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    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
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 11 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL202348

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
18.3

> <DAT_Activity Values_all>
18.3

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
440.0

> <SERT_Activity Values_all>
440.0

$$$$

  CDK     0330161453

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL202409

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
5.9

> <DAT_Activity Values_all>
5.9

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2040.0

> <SERT_Activity Values_all>
2040.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -5.9002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL202420

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
39.5

> <DAT_Activity Values_all>
39.5

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
1050.0

> <SERT_Activity Values_all>
1050.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -5.9002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL202479

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
32.0

> <DAT_Activity Values_all>
32.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
197.0

> <SERT_Activity Values_all>
197.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0567   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL203403

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
63.0

> <DAT_Activity Values_all>
63.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2020.0

> <SERT_Activity Values_all>
2020.0

$$$$

  CDK     0330161453

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2135   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4266    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -5.9002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -2.9166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 12 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL203488

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
43.0

> <DAT_Activity Values_all>
43.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
600.0

> <SERT_Activity Values_all>
600.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2135   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0567   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2244   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL204254

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
62.9

> <DAT_Activity Values_all>
62.9

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
4400.0

> <SERT_Activity Values_all>
4400.0

$$$$

  CDK     0330161453

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL204288

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
666.0

> <DAT_Activity Values_all>
666.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
10000.0

> <SERT_Activity Values_all>
10000.0

$$$$

  CDK     0330161453

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1677   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5838   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9108   -5.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  3  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL204538

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
11.8

> <DAT_Activity Values_all>
11.8

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
3300.0

> <SERT_Activity Values_all>
3300.0

$$$$

  CDK     0330161453

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   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
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 19 20  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 12 21  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL204759

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
40.0

> <DAT_Activity Values_all>
40.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
46.0

> <SERT_Activity Values_all>
46.0

$$$$

  CDK     0330161453

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 12 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL205028

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
1190.0

> <DAT_Activity Values_all>
1190.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
10000.0

> <SERT_Activity Values_all>
10000.0

$$$$

  CDK     0330161453

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.3374   -7.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -5.4366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
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  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
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 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL369997

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
539.0

> <DAT_Activity Values_all>
539.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
1960.0

> <SERT_Activity Values_all>
1960.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
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  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL372312

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
16.3

> <DAT_Activity Values_all>
16.3

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
1070.0

> <SERT_Activity Values_all>
1070.0

$$$$

  CDK     0330161453

 20 21  0  0  0  0  0  0  0  0999 V2000
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   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9108   -5.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2812   -5.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
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 12 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  CHG  1  18   1
M  CHG  1  20  -1
M  END
> <CHEMBL Compound_ID>
CHEMBL379446

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
1110.0

> <DAT_Activity Values_all>
1110.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
1110.0

> <SERT_Activity Values_all>
1110.0

$$$$

  CDK     0330161453

 19 20  0  0  0  0  0  0  0  0999 V2000
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    5.7540   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
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 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 12 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL381127

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
283.0

> <DAT_Activity Values_all>
283.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
2430.0

> <SERT_Activity Values_all>
2430.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -2.9166    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL426304

> <DAT_PMIDs_all>
16480278

> <DAT_Activity Value (Max)>
52.0

> <DAT_Activity Values_all>
52.0

> <SERT_PMIDs_all>
16480278

> <SERT_Activity Value (Max)>
1070.0

> <SERT_Activity Values_all>
1070.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL565396

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
511.0

> <DAT_Activity Values_all>
950.0, 511.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 19 19  0  0  0  0  0  0  0  0999 V2000
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    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2320    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL565594

> <DAT_PMIDs_all>
19821577

> <DAT_Activity Value (Max)>
440.0

> <DAT_Activity Values_all>
440.0

> <SERT_PMIDs_all>
19821577

> <SERT_Activity Value (Max)>
10000.0

> <SERT_Activity Values_all>
10000.0

$$$$

  CDK     0330161453

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL565844

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
410.0

> <DAT_Activity Values_all>
650.0, 410.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
400.0, 100.0

$$$$

  CDK     0330161453

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL565845

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
950.0

> <DAT_Activity Values_all>
950.0, 2810.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
473.0, 100.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566000

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
1090.0

> <DAT_Activity Values_all>
2319.0, 1090.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
9800.0

> <SERT_Activity Values_all>
9800.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
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   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566001

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
689.0

> <DAT_Activity Values_all>
1295.0, 689.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
2520.0

> <SERT_Activity Values_all>
2520.0, 4508.0

$$$$

  CDK     0330161453

 19 19  0  0  0  0  0  0  0  0999 V2000
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    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2320    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 12 19  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566050

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
31.0

> <DAT_Activity Values_all>
84.0, 31.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
1580.0

> <SERT_Activity Values_all>
1580.0, 2300.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
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    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -4.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566207

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
1950.0

> <DAT_Activity Values_all>
1950.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 18 18  0  0  0  0  0  0  0  0999 V2000
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    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 11 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566208

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
118.0

> <DAT_Activity Values_all>
175.0, 118.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
790.0

> <SERT_Activity Values_all>
790.0, 1090.0

$$$$

  CDK     0330161453

 16 17  0  0  0  0  0  0  0  0999 V2000
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    2.5095   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0798   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    1.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566418

> <DAT_PMIDs_all>
19821577

> <DAT_Activity Value (Max)>
258.0

> <DAT_Activity Values_all>
258.0

> <SERT_PMIDs_all>
19821577

> <SERT_Activity Value (Max)>
185.0

> <SERT_Activity Values_all>
185.0

$$$$

  CDK     0330161453

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566420

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
852.0

> <DAT_Activity Values_all>
1033.0, 852.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
970.0, 100.0

$$$$

  CDK     0330161453

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.8516    3.0505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566618

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
100.0

> <DAT_Activity Values_all>
980.0, 100.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 14 14  0  0  0  0  0  0  0  0999 V2000
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   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566830

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
1534.0

> <DAT_Activity Values_all>
1534.0, 1750.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566832

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
1470.0

> <DAT_Activity Values_all>
1470.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL566886

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
31.0

> <DAT_Activity Values_all>
31.0, 209.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
16000.0

> <SERT_Activity Values_all>
16000.0

$$$$

  CDK     0330161453

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    6.4952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0933   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 17 23  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL567479

> <DAT_PMIDs_all>
19821577

> <DAT_Activity Value (Max)>
10000.0

> <DAT_Activity Values_all>
10000.0

> <SERT_PMIDs_all>
19821577

> <SERT_Activity Value (Max)>
10000.0

> <SERT_Activity Values_all>
10000.0

$$$$

  CDK     0330161453

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL568140

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
271.0

> <DAT_Activity Values_all>
271.0, 463.0

> <SERT_PMIDs_all>
19821577, 20158204

> <SERT_Activity Value (Max)>
8800.0

> <SERT_Activity Values_all>
10000.0, 8800.0

$$$$

  CDK     0330161453

 18 18  0  0  0  0  0  0  0  0999 V2000
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   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
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 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL569465

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
33.0

> <DAT_Activity Values_all>
33.0, 56.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 15 16  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -9.0933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL569700

> <DAT_PMIDs_all>
19821577

> <DAT_Activity Value (Max)>
265.0

> <DAT_Activity Values_all>
265.0

> <SERT_PMIDs_all>
19821577

> <SERT_Activity Value (Max)>
3180.0

> <SERT_Activity Values_all>
3180.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL576063

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
1460.0

> <DAT_Activity Values_all>
1460.0, 2320.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 17 17  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
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 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL578610

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
7978.0

> <DAT_Activity Values_all>
7978.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL578611

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
100.0

> <DAT_Activity Values_all>
100.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL578612

> <DAT_PMIDs_all>
19821577, 20158204

> <DAT_Activity Value (Max)>
2060.0

> <DAT_Activity Values_all>
2060.0, 6000.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL580143

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
452.0

> <DAT_Activity Values_all>
452.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 18 19  0  0  0  0  0  0  0  0999 V2000
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   -1.4266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
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  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
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 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 14 18  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL589250

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
2270.0

> <DAT_Activity Values_all>
2270.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
6900.0

> <SERT_Activity Values_all>
6900.0

$$$$

  CDK     0330161453

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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
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  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL589494

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
414.0

> <DAT_Activity Values_all>
414.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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  1  2  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL592854

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
842.0

> <DAT_Activity Values_all>
842.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  CHG  1  17   1
M  CHG  1  19  -1
M  END
> <CHEMBL Compound_ID>
CHEMBL596775

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
100.0

> <DAT_Activity Values_all>
100.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
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 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
> <CHEMBL Compound_ID>
CHEMBL598026

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
100.0

> <DAT_Activity Values_all>
100.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
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  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL599028

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
156.0

> <DAT_Activity Values_all>
156.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 17 18  0  0  0  0  0  0  0  0999 V2000
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   -3.8971   -0.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
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  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL599230

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
750.0

> <DAT_Activity Values_all>
750.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
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  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
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  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
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 11 12  2  0  0  0  0 
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 11 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  CHG  1  17   1
M  CHG  1  19  -1
M  END
> <CHEMBL Compound_ID>
CHEMBL599233

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
10000.0

> <DAT_Activity Values_all>
10000.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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    6.8516    3.0505    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3245    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
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  4  8  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL599846

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
845.0

> <DAT_Activity Values_all>
845.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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   -8.7584    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
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 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL603620

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
3620.0

> <DAT_Activity Values_all>
3620.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

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  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL605501

> <DAT_PMIDs_all>
20158204

> <DAT_Activity Value (Max)>
693.0

> <DAT_Activity Values_all>
693.0

> <SERT_PMIDs_all>
20158204

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0

$$$$

  CDK     0330161453

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  END
> <CHEMBL Compound_ID>
CHEMBL894

> <DAT_PMIDs_all>
19442525, 19821577, 20158204, 20509659, 21058665, 12723940,

> <DAT_Activity Value (Max)>
658.0

> <DAT_Activity Values_all>
1567.0, 945.0, 658.0, 660.0, 658.0, 2900.0, 1033.8

> <SERT_PMIDs_all>
20158204, 20509659, 21058665, 12723940

> <SERT_Activity Value (Max)>
100.0

> <SERT_Activity Values_all>
100.0, 100000.0, 100000.0, 47000.0

$$$$
