Row3_1
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  2  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1289

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1565.0, 1969.0

> <SERT_Activity Values>
431.0, 811.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
HALOPROGIN

$$$$
Row3_35
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL59

> <DAT_CHEMBL Assay_IDs>
CHEMBL670174, CHEMBL879564

> <SERT_CHEMBL Assay_IDs>
CHEMBL805347, CHEMBL875081

> <DAT_Activity Values>
6400.0, 460.0

> <SERT_Activity Values>
1100000.0, 30000.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/14592523

> <SERT_PMIDs>
http://identifiers.org/pubmed/14592523

> <DAT_Activity_label (Median)>
0.5

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
DOPAMINE

$$$$
Row3_38
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL612

> <DAT_CHEMBL Assay_IDs>
CHEMBL2393683

> <SERT_CHEMBL Assay_IDs>
CHEMBL2393681

> <DAT_Activity Values>
109.0, 288.4

> <SERT_Activity Values>
5728.0, 16595.87

> <DAT_PMIDs>
http://identifiers.org/pubmed/23602445

> <SERT_PMIDs>
http://identifiers.org/pubmed/23602445

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
DEXTROAMPHETAMINE

$$$$
Row3_40
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL894

> <DAT_CHEMBL Assay_IDs>
CHEMBL1032746, CHEMBL1041758, CHEMBL1909143, CHEMBL1032747, CHEMBL1041761, CHEMBL1064404, CHEMBL1176113, CHEMBL1815453, CHEMBL671432

> <SERT_CHEMBL Assay_IDs>
CHEMBL1041759, CHEMBL1064406, CHEMBL1176115, CHEMBL1815455, CHEMBL806215

> <DAT_Activity Values>
441.0, 871.0, 821.4, 1567.0, 945.0, 658.0, 660.0, 658.0, 2900.0, 1033.8

> <SERT_Activity Values>
10000.0, 100.0, 100000.0, 100000.0, 47000.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/19442525, http://identifiers.org/pubmed/19821577, , http://identifiers.org/pubmed/20158204, http://identifiers.org/pubmed/20509659, http://identifiers.org/pubmed/21058665, http://identifiers.org/pubmed/12723940

> <SERT_PMIDs>
http://identifiers.org/pubmed/19821577, http://identifiers.org/pubmed/20158204, http://identifiers.org/pubmed/20509659, http://identifiers.org/pubmed/21058665, http://identifiers.org/pubmed/12723940

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
BUPROPION

$$$$
Row8_9
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.6172   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -4.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -5.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  8  1  0
 18 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL259209

> <DAT_CHEMBL Assay_IDs>
CHEMBL2343887, CHEMBL932890, CHEMBL930496, CHEMBL948472

> <SERT_CHEMBL Assay_IDs>
CHEMBL2343889, CHEMBL932889, CHEMBL930495, CHEMBL948471

> <DAT_Activity Values>
31622.78, 6100.0, 6100.0, 6100.0

> <SERT_Activity Values>
50.12, 420.0, 420.0, 420.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18954038

> <SERT_PMIDs>
http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18954038

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
MILNACIPRAN

$$$$
Row8_29
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.6172   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -4.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -5.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  8  1  0
 18 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL99946

> <DAT_CHEMBL Assay_IDs>
CHEMBL930496, CHEMBL931356

> <SERT_CHEMBL Assay_IDs>
CHEMBL930495, CHEMBL931355

> <DAT_Activity Values>
3200.0, 3200.0

> <SERT_Activity Values>
320.0, 320.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18468895

> <SERT_PMIDs>
http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18468895

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
LEVOMILNACIPRAN

$$$$
Row13_1
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.0981    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12  9  1  0
 19 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1419

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
502.0, 632.0

> <SERT_Activity Values>
1108.0, 2085.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
SIBUTRAMINE

$$$$
Row25_1
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -4.9840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL360328

> <DAT_CHEMBL Assay_IDs>
CHEMBL958369

> <SERT_CHEMBL Assay_IDs>
CHEMBL958367

> <DAT_Activity Values>
10000.0

> <SERT_Activity Values>
2606.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/19284718

> <SERT_PMIDs>
http://identifiers.org/pubmed/19284718

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
LORCASERIN

$$$$
Row57_1
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   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
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  7  1  0
 19 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1201353

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
739.0, 931.0

> <SERT_Activity Values>
13.0, 25.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DEXCHLORPHENIRAMINE

$$$$
Row60_1
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -4.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12  6  1  0
 19 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1118

> <DAT_CHEMBL Assay_IDs>
CHEMBL2389181

> <SERT_CHEMBL Assay_IDs>
CHEMBL2389183

> <DAT_Activity Values>
854.0

> <SERT_Activity Values>
15.0, 17.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DESVENLAFAXINE

$$$$
Row60_4
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200   -3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8  3  1  0
 20 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL637

> <DAT_CHEMBL Assay_IDs>
CHEMBL2389181, CHEMBL2393683, CHEMBL2208729, CHEMBL1115567, CHEMBL1228922

> <SERT_CHEMBL Assay_IDs>
CHEMBL2389183, CHEMBL2393681, CHEMBL1909109, CHEMBL2208731, CHEMBL1020017, CHEMBL1115566, CHEMBL1228923

> <DAT_Activity Values>
890.0, 3620.0, 4430.0, 9120.11, 10000.0, 7340.0

> <SERT_Activity Values>
11.0, 113.0, 3.81, 20.0, 20.0, 323.59, 31.0, 27.0, 35.0, 7.18

> <DAT_PMIDs>
, http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/21413808, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20724153

> <SERT_PMIDs>
, http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/21413808, http://identifiers.org/pubmed/18557608, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20724153

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
VENLAFAXINE

$$$$
Row63_1
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.2500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  7  1  0
 18 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1722

> <DAT_CHEMBL Assay_IDs>
CHEMBL832936, CHEMBL830335

> <SERT_CHEMBL Assay_IDs>
CHEMBL828394

> <DAT_Activity Values>
19.9, 121.7

> <SERT_Activity Values>
10000.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/15828826

> <SERT_PMIDs>
http://identifiers.org/pubmed/15828826

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
METHYLPHENIDATE HYDROCHLORIDE

$$$$
Row63_24
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL796

> <DAT_CHEMBL Assay_IDs>
CHEMBL911118, CHEMBL673257, CHEMBL911125

> <SERT_CHEMBL Assay_IDs>
CHEMBL911121, CHEMBL911127

> <DAT_Activity Values>
110.0, 17.0, 79.0

> <SERT_Activity Values>
65000.0, 5100.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/17228864, http://identifiers.org/pubmed/12672255

> <SERT_PMIDs>
http://identifiers.org/pubmed/17228864

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
METHYLPHENIDATE

$$$$
Row96_2
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5000   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  5  1  0
 17 12  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1670

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
795.0, 1001.0

> <SERT_Activity Values>
1601.0, 3015.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
MITOTANE

$$$$
Row105_1
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 N   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
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13  8  1  0
 23 18  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1201082

> <DAT_CHEMBL Assay_IDs>
CHEMBL2176359

> <SERT_CHEMBL Assay_IDs>
CHEMBL2037807, CHEMBL2174645

> <DAT_Activity Values>
18400.0

> <SERT_Activity Values>
1.1, 150.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/22938049

> <SERT_PMIDs>
http://identifiers.org/pubmed/22520153, http://identifiers.org/pubmed/22938049

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
FLUOXETINE HYDROCHLORIDE

$$$$
Row105_3
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 N   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
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12  7  1  0
 22 17  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL41

> <DAT_CHEMBL Assay_IDs>
CHEMBL2393683, CHEMBL881220, CHEMBL884749, CHEMBL1011734, CHEMBL1023032, CHEMBL863614, CHEMBL869836, CHEMBL995199, CHEMBL1011737, CHEMBL945183, CHEMBL1019480

> <SERT_CHEMBL Assay_IDs>
CHEMBL2393681, CHEMBL2394331, CHEMBL881225, CHEMBL884752, CHEMBL812553, CHEMBL890060, CHEMBL897803, CHEMBL885432, CHEMBL886655, CHEMBL1011735, CHEMBL1023033, CHEMBL805518, CHEMBL1629201, CHEMBL1909109, CHEMBL806211, CHEMBL2433697, CHEMBL864774, CHEMBL863612, CHEMBL869834, CHEMBL945896, CHEMBL995198, CHEMBL1011738, CHEMBL945184, CHEMBL1020017, CHEMBL984526, CHEMBL986143, CHEMBL966884, CHEMBL962314, CHEMBL1019481, CHEMBL1055026, CHEMBL1044081, CHEMBL1038297, CHEMBL1074040, CHEMBL1072382, CHEMBL1115566, CHEMBL1120736, CHEMBL1228923, CHEMBL1647124, CHEMBL1686748, CHEMBL1816472, CHEMBL1831837

> <DAT_Activity Values>
3764.0, 6000.0, 1900.0, 6670.0, 6670.0, 9120.11, 4400.0, 4400.0, 6000.0, 19500.0, 6000.0, 19500.0

> <SERT_Activity Values>
98.0, 1.4, 48.0, 0.72, 3.17, 2.0, 2.2, 2.2, 2.2, 1.1, 1.1, 3.5, 3.16, 0.271, 32.4, 281.84, 8.6, 7.2, 39.4, 16.0, 16.0, 180.0, 47.0, 7.0, 47.0, 9.4, 39.4, 10.0, 10.0, 9.4, 7.3, 9.4, 9.4, 9.4, 2.5, 9.4, 9.4, 9.4, 3.1, 5.2, 5.01, 5.01, 9.4, 0.51

> <DAT_PMIDs>
http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/16162005, http://identifiers.org/pubmed/19014888, http://identifiers.org/pubmed/19256502, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18550369

> <SERT_PMIDs>
http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/23403082, http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/16162005, , http://identifiers.org/pubmed/17107798, http://identifiers.org/pubmed/17616397, http://identifiers.org/pubmed/17127059, http://identifiers.org/pubmed/17307358, http://identifiers.org/pubmed/19014888, http://identifiers.org/pubmed/19256502, http://identifiers.org/pubmed/10715164, http://identifiers.org/pubmed/19883461, http://identifiers.org/pubmed/15239661, http://identifiers.org/pubmed/24012181, http://identifiers.org/pubmed/16854086, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/18181565, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18557608, http://identifiers.org/pubmed/18834188, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/19722525, http://identifiers.org/pubmed/19713106, http://identifiers.org/pubmed/19632110, http://identifiers.org/pubmed/20034793, http://identifiers.org/pubmed/20131864, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20462211, http://identifiers.org/pubmed/20724153, http://identifiers.org/pubmed/21093273, http://identifiers.org/pubmed/21310612, http://identifiers.org/pubmed/21739935, http://identifiers.org/pubmed/21916421

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
FLUOXETINE

$$$$
Row105_6
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  7  1  0
 19 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL641

> <DAT_CHEMBL Assay_IDs>
CHEMBL932890, CHEMBL930496, CHEMBL995199, CHEMBL998747, CHEMBL948472, CHEMBL945183, CHEMBL963841

> <SERT_CHEMBL Assay_IDs>
CHEMBL932889, CHEMBL930495, CHEMBL995198, CHEMBL998746, CHEMBL948471, CHEMBL945184, CHEMBL986143, CHEMBL966884, CHEMBL962314, CHEMBL963840

> <DAT_Activity Values>
3100.0, 3100.0, 3000.0, 3000.0, 3100.0, 3000.0, 3000.0

> <SERT_Activity Values>
190.0, 190.0, 180.0, 180.0, 190.0, 180.0, 48.0, 48.0, 48.0, 180.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18672364, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18954981

> <SERT_PMIDs>
http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18672364, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/18954981

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
ATOMOXETINE

$$$$
Row112_1
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL511

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
699.0, 879.0

> <SERT_Activity Values>
25.0, 47.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
PYRILAMINE

$$$$
Row115_1
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   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
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13  7  1  0
 20 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL411

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
851.0, 1071.0

> <SERT_Activity Values>
6637.0, 12492.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
DIETHYLSTILBESTROL

$$$$
Row131_1
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL71

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109, CHEMBL3090829

> <DAT_Activity Values>
2100.0, 2643.0

> <SERT_Activity Values>
21.0, 120.0, 39.0

> <DAT_PMIDs>


> <SERT_PMIDs>
, http://identifiers.org/pubmed/23919353

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
CHLORPROMAZINE

$$$$
Row160_1
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.1129   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 16  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL11

> <DAT_CHEMBL Assay_IDs>
CHEMBL979827

> <SERT_CHEMBL Assay_IDs>
CHEMBL2394910, CHEMBL3295403, CHEMBL947400, CHEMBL1016597, CHEMBL1061664, CHEMBL808863, CHEMBL1816019, CHEMBL2344277, CHEMBL2394809, CHEMBL2433697, CHEMBL3090829, CHEMBL979826, CHEMBL1663607

> <DAT_Activity Values>
25600.0

> <SERT_Activity Values>
0.52, 2.1, 3.2, 20.3, 7.57, 5.0, 0.77, 29.0, 2.0, 1.1, 6.8, 3.5, 6.9, 8.0, 7.3

> <DAT_PMIDs>
http://identifiers.org/pubmed/17846138

> <SERT_PMIDs>
http://identifiers.org/pubmed/23466604, http://identifiers.org/pubmed/24805037, http://identifiers.org/pubmed/18983139, http://identifiers.org/pubmed/8496700, http://identifiers.org/pubmed/19791802, http://identifiers.org/pubmed/15081025, http://identifiers.org/pubmed/21726069, http://identifiers.org/pubmed/23385211, http://identifiers.org/pubmed/23582449, http://identifiers.org/pubmed/24012181, http://identifiers.org/pubmed/23919353, http://identifiers.org/pubmed/17846138, http://identifiers.org/pubmed/20875743

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
IMIPRAMINE

$$$$
Row160_2
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.1129   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -7.1199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  7  1  0
 13  8  1  0
 22 16  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL415

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143, CHEMBL2433692

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109, CHEMBL702340

> <DAT_Activity Values>
2182.0, 2777.0, 2746.0

> <SERT_Activity Values>
0.047, 70.0, 0.088

> <DAT_PMIDs>
, http://identifiers.org/pubmed/24012181

> <SERT_PMIDs>
, http://identifiers.org/pubmed/7452682

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
CLOMIPRAMINE

$$$$
Row160_3
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.1129   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 12  7  1  0
 20 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL72

> <DAT_CHEMBL Assay_IDs>
CHEMBL670050, CHEMBL670792, CHEMBL906826, CHEMBL979827

> <SERT_CHEMBL Assay_IDs>
CHEMBL1285351, CHEMBL2344277, CHEMBL905763, CHEMBL979826

> <DAT_Activity Values>
0.49, 3000.0, 47900.0, 82000.0

> <SERT_Activity Values>
20.0, 560.0, 108.0, 64.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/12620070, http://identifiers.org/pubmed/10425082, http://identifiers.org/pubmed/17690258, http://identifiers.org/pubmed/17846138

> <SERT_PMIDs>
http://identifiers.org/pubmed/20945906, http://identifiers.org/pubmed/23385211, http://identifiers.org/pubmed/17690258, http://identifiers.org/pubmed/17846138

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DESIPRAMINE

$$$$
Row164_1
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -7.7515   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812   -3.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244   -4.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -2.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -7.9218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  3  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15  7  1  0
 15 10  1  0
 24 18  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL549

> <DAT_CHEMBL Assay_IDs>
CHEMBL2340406, CHEMBL671612

> <SERT_CHEMBL Assay_IDs>
CHEMBL2340407, CHEMBL964690, CHEMBL964691, CHEMBL1001385, CHEMBL1001386, CHEMBL804588, CHEMBL1909109, CHEMBL3095435, CHEMBL1676765

> <DAT_Activity Values>
1000000.0, 16540.0

> <SERT_Activity Values>
16.0, 4.38, 32.8, 4.38, 32.8, 1.6, 0.479, 90000.0, 19.0, 0.902

> <DAT_PMIDs>
http://identifiers.org/pubmed/23168018, http://identifiers.org/pubmed/14971892

> <SERT_PMIDs>
http://identifiers.org/pubmed/23168018, http://identifiers.org/pubmed/18487050, http://identifiers.org/pubmed/18644726, http://identifiers.org/pubmed/14971892, , http://identifiers.org/pubmed/24237160, http://identifiers.org/pubmed/21227702

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
CITALOPRAM

$$$$
Row197_48
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 14  7  1  0
 20 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL809

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143, CHEMBL862305, CHEMBL1647126

> <SERT_CHEMBL Assay_IDs>
CHEMBL1629201, CHEMBL1909109, CHEMBL862304, CHEMBL1647124

> <DAT_Activity Values>
25.8, 310.0, 310.0, 32.4

> <SERT_Activity Values>
0.794, 0.075, 3.0, 3.0, 0.141

> <DAT_PMIDs>
, http://identifiers.org/pubmed/16314097, http://identifiers.org/pubmed/21093273

> <SERT_PMIDs>
http://identifiers.org/pubmed/19883461, , http://identifiers.org/pubmed/16314097, http://identifiers.org/pubmed/21093273

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
SERTRALINE

$$$$
Row207_1
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.1129   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 12  7  1  0
 20 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL445

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1333.0, 1678.0

> <SERT_Activity Values>
6.98, 13.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
NORTRIPTYLINE

$$$$
Row207_2
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.1129   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 16  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL629

> <DAT_CHEMBL Assay_IDs>
CHEMBL2393683

> <SERT_CHEMBL Assay_IDs>
CHEMBL2393681, CHEMBL3108275, CHEMBL1909109

> <DAT_Activity Values>
6203.0, 12589.25

> <SERT_Activity Values>
141.0, 9.55, 4.3, 0.882, 549.54, 1.66

> <DAT_PMIDs>
http://identifiers.org/pubmed/23602445

> <SERT_PMIDs>
http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/24365159,

> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
AMITRIPTYLINE

$$$$
Row214_1
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.5981   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -7.0506    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847  -11.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700  -12.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672  -15.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713  -13.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -8.1310    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 13  5  2  0
 12  7  1  0
 31 16  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL633

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1990.0, 2505.0

> <SERT_Activity Values>
1224.0, 2305.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
AMIODARONE

$$$$
Row215_1
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    6.9199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    6.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    7.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    8.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -2.5134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035   -0.4182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401   -2.8452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  7  2  1  0
 12  8  1  0
 18 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL118

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1931.0, 2431.0

> <SERT_Activity Values>
3334.0, 6276.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
CELECOXIB

$$$$
Row232_1
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -6.5665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16  7  1  0
 16 11  1  0
 21 17  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1175

> <DAT_CHEMBL Assay_IDs>
CHEMBL2343887, CHEMBL2389181, CHEMBL881220, CHEMBL932525, CHEMBL1051046, CHEMBL1112303, CHEMBL1120511, CHEMBL670175, CHEMBL674998, CHEMBL863614, CHEMBL869836, CHEMBL903473, CHEMBL932890, CHEMBL948472, CHEMBL1024554, CHEMBL1115567

> <SERT_CHEMBL Assay_IDs>
CHEMBL2389183, CHEMBL881225, CHEMBL931460, CHEMBL1051044, CHEMBL1112301, CHEMBL1120509, CHEMBL805348, CHEMBL804696, CHEMBL2343889, CHEMBL863612, CHEMBL869834, CHEMBL902422, CHEMBL932889, CHEMBL948471, CHEMBL986143, CHEMBL966884, CHEMBL1024553, CHEMBL1115566

> <DAT_Activity Values>
316.23, 484.0, 370.0, 435.0, 251.19, 435.0, 435.0, 240.0, 240000.0, 870.0, 870.0, 870.0, 660.0, 660.0, 590.0, 1000.0

> <SERT_Activity Values>
0.24, 4.6, 5.0, 0.501, 5.0, 5.0, 0.8, 790.0, 0.316, 2.3, 6.0, 6.0, 6.0, 6.6, 6.6, 3.0, 3.0, 4.0, 3.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/23347683, , http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/18387300, http://identifiers.org/pubmed/19592243, http://identifiers.org/pubmed/19647430, http://identifiers.org/pubmed/20471260, http://identifiers.org/pubmed/14643350, http://identifiers.org/pubmed/15177457, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/17267217, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/19359175, http://identifiers.org/pubmed/20378347

> <SERT_PMIDs>
, http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/18387300, http://identifiers.org/pubmed/19592243, http://identifiers.org/pubmed/19647430, http://identifiers.org/pubmed/20471260, http://identifiers.org/pubmed/14643350, http://identifiers.org/pubmed/15177457, http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/17267217, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/19359175, http://identifiers.org/pubmed/20378347

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DULOXETINE

$$$$
Row241_1
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.4918   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -7.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16  2  1  0
 19  2  1  0
 15  5  1  0
 15  9  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL135

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
11847.0, 14911.0

> <SERT_Activity Values>
5714.0, 10755.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
ESTRADIOL

$$$$
Row241_2
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.4998   -5.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -6.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  3  0
 16  2  1  0
 19  2  1  0
 15  5  1  0
 15  9  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL691

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
444.0, 559.0

> <SERT_Activity Values>
29.0, 54.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
ETHINYL ESTRADIOL

$$$$
Row306_1
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 11  5  1  0
 22 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL926

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
123.0, 155.0

> <SERT_Activity Values>
1006.0, 1895.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DOBUTAMINE

$$$$
Row318_8
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.5838   -2.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -7.9218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13  2  1  0
  7  3  1  0
 13  8  1  0
 20 14  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL781

> <DAT_CHEMBL Assay_IDs>
CHEMBL1055028, CHEMBL1120738, CHEMBL675649, CHEMBL670049, CHEMBL1629245, CHEMBL1831838, CHEMBL966887, CHEMBL962319, CHEMBL1115567, CHEMBL879868, CHEMBL672997, CHEMBL672989

> <SERT_CHEMBL Assay_IDs>
CHEMBL805346, CHEMBL805241, CHEMBL807030

> <DAT_Activity Values>
22.1, 22.1, 45.0, 45.0, 10.0, 22.1, 22.0, 22.1, 22.1, 42.6, 43.0, 42.6

> <SERT_Activity Values>
50.0, 50.0, 94.0

> <DAT_PMIDs>
http://identifiers.org/pubmed/19722525, http://identifiers.org/pubmed/20462211, http://identifiers.org/pubmed/12213053, http://identifiers.org/pubmed/12213054, http://identifiers.org/pubmed/19883461, http://identifiers.org/pubmed/21916421, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/20378347

> <SERT_PMIDs>
http://identifiers.org/pubmed/12213053, http://identifiers.org/pubmed/12213054

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
MAZINDOL

$$$$
Row444_1
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   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
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 10  5  1  0
 22 11  1  0
 28 23  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL83

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1462.0, 1841.0

> <SERT_Activity Values>
1240.0, 2334.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
TAMOXIFEN

$$$$
Row444_2
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 14  9  1  0
 23 18  1  0
 29 24  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL954

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
623.0, 784.0

> <SERT_Activity Values>
339.0, 638.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
ENCLOMIPHENE

$$$$
Row469_1
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.0180    4.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    8.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   10.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    9.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   11.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   12.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  3  0
 10  2  1  0
 14  2  1  0
  8  4  2  0
 19 13  1  0
 22 17  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1479

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
5436.0, 6842.0

> <SERT_Activity Values>
8193.0, 15420.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
DANAZOL

$$$$
Row518_1
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 14 10  1  0
 21 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL808

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
663.0, 835.0

> <SERT_Activity Values>
225.0, 423.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
ECONAZOLE

$$$$
Row518_2
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 14 10  1  0
 21 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL91

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1352.0, 1701.0

> <SERT_Activity Values>
414.0, 778.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
MICONAZOLE

$$$$
Row525_1
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 14 10  1  0
 21 15  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1221

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1371.0, 1726.0

> <SERT_Activity Values>
75.0, 141.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
SULCONAZOLE

$$$$
Row526_1
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.0152   -8.4216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -1.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 21  5  1  0
 12  7  1  0
 18 13  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1172

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
3082.0, 3879.0

> <SERT_Activity Values>
122.0, 230.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
DESLORATADINE

$$$$
Row547_1
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.0494    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
  9  3  1  0
 17 12  1  0
 23 18  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1201203

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143, CHEMBL673255, CHEMBL673256

> <SERT_CHEMBL Assay_IDs>
CHEMBL801199, CHEMBL801200

> <DAT_Activity Values>
193.0, 312.0, 312.0, 243.0

> <SERT_Activity Values>
24100.0, 24100.0

> <DAT_PMIDs>
, http://identifiers.org/pubmed/8027983, http://identifiers.org/pubmed/8558504

> <SERT_PMIDs>
http://identifiers.org/pubmed/8027983, http://identifiers.org/pubmed/8558504

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
BENZTROPINE

$$$$
Row548_1
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046    7.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 15 11  1  0
 22 16  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1262

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
2109.8, 2655.5

> <SERT_Activity Values>
425.1, 800.1

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
OXICONAZOLE

$$$$
Row572_1
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 S   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  2  0
 25  3  1  0
 24  6  1  0
 13  8  1  0
 22 17  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL479

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1888.0, 2376.0

> <SERT_Activity Values>
399.0, 751.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
THIORIDAZINE

$$$$
Row590_1
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -8.5442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -7.0442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30  4  1  0
 24 11  1  0
 17 12  1  0
 24 19  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL726

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1631.0, 2053.0

> <SERT_Activity Values>
793.0, 1492.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
FLUPHENAZINE

$$$$
Row590_2
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   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
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 25  2  1  0
 23  9  1  0
 15 10  1  0
 23 17  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL728

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1379.0, 1735.0

> <SERT_Activity Values>
621.0, 1169.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
PROCHLORPERAZINE

$$$$
Row608_1
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.2655   10.0169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    9.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    8.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   10.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   10.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    7.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  7  2  1  0
 13  8  1  0
 24 16  1  0
 23 19  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL490

> <DAT_CHEMBL Assay_IDs>
CHEMBL884749, CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL884752, CHEMBL900437, CHEMBL964690, CHEMBL964691, CHEMBL1001385, CHEMBL1001386, CHEMBL1629201, CHEMBL1909109, CHEMBL2351265, CHEMBL986143

> <DAT_Activity Values>
400.0, 534.0, 672.0

> <SERT_Activity Values>
0.04, 0.09, 0.42, 0.38, 0.42, 0.38, 0.251, 0.043, 0.2, 2.0, 0.08

> <DAT_PMIDs>
http://identifiers.org/pubmed/16162005,

> <SERT_PMIDs>
http://identifiers.org/pubmed/16162005, http://identifiers.org/pubmed/17900912, http://identifiers.org/pubmed/18487050, http://identifiers.org/pubmed/18644726, http://identifiers.org/pubmed/19883461, , http://identifiers.org/pubmed/23477943, http://identifiers.org/pubmed/18771916

> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
PAROXETINE

$$$$
Row611_1
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.3038    1.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  2  1  0
 14  9  1  0
 20 15  1  0
 25 21  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL104

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
4434.0, 5581.0

> <SERT_Activity Values>
3060.0, 5760.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
CLOTRIMAZOLE

$$$$
Row683_1
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
  -17.0302   -4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6599   -3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5031   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7166   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5598    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1895    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9760    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1327   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9192   -2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5489   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9651   -1.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244   -0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  3  1  0
 30 18  1  0
 30 22  2  0
 29 24  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL723

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
671.0, 845.0

> <SERT_Activity Values>
118.0, 221.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
CARVEDILOL

$$$$
Row685_1
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 13  3  1  0
 11  5  1  0
 21 16  1  0
 33 24  1  0
 32 27  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL707

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
149.0, 188.0

> <SERT_Activity Values>
1428.0, 2688.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
DOXAZOSIN

$$$$
Row723_1
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3701    3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2554    4.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4122    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419    6.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382    5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7882    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5500    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4317    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9235    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5336    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0254    1.4219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -15.6519    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1602    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2785   -0.6916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
  9  4  1  0
 36 10  1  0
 26 16  1  0
 25 21  1  0
 33 27  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL1306

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
4347.0, 5472.0

> <SERT_Activity Values>
6086.0, 11456.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
TERCONAZOLE

$$$$
Row724_1
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3701    3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2554    4.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4122    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419    6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7882    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5500    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4317    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9235    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5336    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0254    1.4219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -15.6519    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1602    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2785   -0.6916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
  9  4  1  0
 36 10  1  0
 26 16  1  0
 25 21  1  0
 33 27  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL295698

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
18685.0, 23517.0

> <SERT_Activity Values>
282.0, 531.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
KETOCONAZOLE

$$$$
Row728_1
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
  -12.9904   -9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913  -10.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -7.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990    0.8256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933  -10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 14  9  1  0
 24 16  1  0
 23 18  1  0
 32 26  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL296419

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
793.0, 998.0

> <SERT_Activity Values>
700.0, 1318.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
1.0

> <SERT_Activity_label (Median)>
1.0

> <preferredCompoundName>
ASTEMIZOLE

$$$$
Row739_1
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5256    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6403    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0669    0.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3787   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8053   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9200   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6082    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1816    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 23 33  1  0
 33 34  2  0
  7  2  1  0
 17  8  2  0
 16 10  1  0
 34 20  1  0
 32 27  1  0
M  END
> <CHEMBL Compound_ID>
CHEMBL81

> <DAT_CHEMBL Assay_IDs>
CHEMBL1909143

> <SERT_CHEMBL Assay_IDs>
CHEMBL1909109

> <DAT_Activity Values>
1485.0, 1869.0

> <SERT_Activity Values>
1900.0, 3576.0

> <DAT_PMIDs>


> <SERT_PMIDs>


> <DAT_Activity_label (Median)>
0.0

> <SERT_Activity_label (Median)>
0.0

> <preferredCompoundName>
RALOXIFENE

$$$$
