ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

517

Analogs

4213902
59409453
59409455

Draw Identity 99% 90% 80% 70%

Popular Name: Motapizone Motapizone

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	-1.22	-12.28	1	5	0	59	260.322	2	↓ MOL2 SDF SMILES Flexibase

43767079

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1S)-1-(3,4-difluorophenyl)et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	6.17	-19.93	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767080

Analogs

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Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1R)-1-(3,4-difluorophenyl)et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	5.35	-19.62	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767081

Analogs

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1S)-1-(3,4-difluorophenyl)et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	6.2	-18.46	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

43767082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-6-oxo-4,5-dihydropyrida N-[(1R)-1-(3,4-difluorophenyl)et…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	5.38	-19.67	0	7	0	87	413.446	4	↓ MOL2 SDF SMILES Flexibase

7723170

Analogs

6475720

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]carbonyl-4,5-dihydro-2H-pyridazin-3-one 6-[4-(2-fluorophenyl)sulfonylpip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	-6.75	-14.77	1	8	0	99	368.39	3	↓ MOL2 SDF SMILES Flexibase

9284354

Analogs

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Popular Name: [3-ethoxycarbonyl-4-(5-methyl-2-furyl)-2-thienyl]carbamoylmethyl [3-ethoxycarbonyl-4-(5-methyl-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.41	-0.45	-19.01	2	10	0	136	433.442	9	↓ MOL2 SDF SMILES Flexibase

40129624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-N-[4-(5-methyl-2-furyl)thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-benzyl-N-[4-(5-methyl-2-furyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	8.6	-11.26	1	7	0	88	394.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.92	-40.84	0	7	-1	94	393.448	5	↓ MOL2 SDF SMILES Flexibase

10498642

Analogs

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Popular Name: N-[4-(2-morpholinothiazol-4-yl)phenyl]-1-(m-tolyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[4-(2-morpholinothiazol-4-yl)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	-3.6	-14.97	1	8	0	87	475.574	5	↓ MOL2 SDF SMILES Flexibase

10969477

Analogs

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Popular Name: 1-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-methyl-N-[1-(4-methylsulfonylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-4.12	-16.88	1	7	0	96	337.401	4	↓ MOL2 SDF SMILES Flexibase

10969481

Analogs

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Popular Name: 1-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-methyl-N-[1-(4-methylsulfonylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-4.12	-16.63	1	7	0	96	337.401	4	↓ MOL2 SDF SMILES Flexibase

27315271

Analogs

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Popular Name: (5S)-5-methyl-6-[4-[[2-[(4-nitrophenyl)methyl]-3-oxo-1-cyclohexenyl]amino]phenyl]-4,5-dihydro-2H-pyr (5S)-5-methyl-6-[4-[[2-[(4-nitro…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.33	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	24	0.33	Binding ≤ 1μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	5.5	0.36	Binding ≤ 1μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	24	0.33	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	5.5	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	10.9	-21.06	2	8	0	116	432.48	6	↓ MOL2 SDF SMILES Flexibase

27316980

Analogs

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Popular Name: (5R)-5-methyl-6-[4-[[3-oxo-2-[[2-(3-thienyl)phenyl]methyl]-1-cyclohexenyl]amino]phenyl]-4,5-dihydro- (5R)-5-methyl-6-[4-[[3-oxo-2-[[2…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	0.11	0.41	Binding ≤ 1μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	0.1	0.41	Binding ≤ 1μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	0.11	0.41	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	0.1	0.41	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	12.74	-15.9	2	5	0	71	469.61	6	↓ MOL2 SDF SMILES Flexibase

40235821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-(m-tolyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-ethyl-N-(m-tolyl)-6-oxo-4,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.48	-8.54	1	5	0	62	259.309	3	↓ MOL2 SDF SMILES Flexibase

35133791

Analogs

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Popular Name: N-(2-methyl-4-quinolyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(2-methyl-4-quinolyl)-6-oxo-4,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	3.21	-11.23	2	6	0	83	282.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.59	-31.89	3	6	1	85	283.311	2	↓ MOL2 SDF SMILES Flexibase

35133902

Analogs

37842042

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-6-oxo-N-(3-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-(2-cyanoethyl)-6-oxo-N-(3-pyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.30	4.41	-14.82	1	7	0	98	285.307	5	↓ MOL2 SDF SMILES Flexibase

35133914

Analogs

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Popular Name: N-(2-cyclohexen-1-ylethyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(2-cyclohexen-1-ylethyl)-6-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	3.19	-7.52	2	5	0	71	249.314	4	↓ MOL2 SDF SMILES Flexibase

35133918

Analogs

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Popular Name: N-[3-(N-methylanilino)propyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[3-(N-methylanilino)propyl]-6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	3.65	-9.41	2	6	0	74	288.351	6	↓ MOL2 SDF SMILES Flexibase

35133927

Analogs

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Popular Name: N-(4-methyl-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(4-methyl-2-pyridyl)-6-oxo-4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.04	2.46	-11.33	2	6	0	83	232.243	2	↓ MOL2 SDF SMILES Flexibase

35133929

Analogs

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Popular Name: N-(3-methyl-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(3-methyl-2-pyridyl)-6-oxo-4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.04	2.56	-11.55	2	6	0	83	232.243	2	↓ MOL2 SDF SMILES Flexibase

35133932

Analogs

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Popular Name: N-(5-bromo-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(5-bromo-2-pyridyl)-6-oxo-4,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	2.38	-10.83	2	6	0	83	297.112	2	↓ MOL2 SDF SMILES Flexibase

35133934

Analogs

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Popular Name: N-(5-chloro-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(5-chloro-2-pyridyl)-6-oxo-4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.48	2.27	-10.92	2	6	0	83	252.661	2	↓ MOL2 SDF SMILES Flexibase

35133936

Analogs

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Popular Name: N-(6-methyl-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(6-methyl-2-pyridyl)-6-oxo-4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.31	2.38	-11.89	2	6	0	83	232.243	2	↓ MOL2 SDF SMILES Flexibase

35133937

Analogs

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Popular Name: N-(5-methyl-2-pyridyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(5-methyl-2-pyridyl)-6-oxo-4,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	2.42	-11.51	2	6	0	83	232.243	2	↓ MOL2 SDF SMILES Flexibase

50664319

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-6-oxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydropyridazine-3-carboxa 1-[(4-fluorophenyl)methyl]-6-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	3.78	-11.29	2	7	0	91	344.346	6	↓ MOL2 SDF SMILES Flexibase

45618539

Analogs

45618542

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Popular Name: N-[3-[benzyl(methyl)amino]propyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbo N-[3-[benzyl(methyl)amino]propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.30	5.39	-56.94	2	8	1	100	421.543	8	↓ MOL2 SDF SMILES Flexibase

45618542

Analogs

45618539

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Popular Name: N-[3-[benzyl(methyl)amino]propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbo N-[3-[benzyl(methyl)amino]propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.30	5.42	-55.21	2	8	1	100	421.543	8	↓ MOL2 SDF SMILES Flexibase

50907075

Analogs

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Popular Name: 3-(4-propylpiperidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(4-propylpiperidine-1-carbonyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.48	4.5	-7.21	1	5	0	62	251.33	3	↓ MOL2 SDF SMILES Flexibase

35497458

Analogs

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Popular Name: N-[(4-chloro-1-methyl-pyrazol-3-yl)methyl]-6-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro N-[(4-chloro-1-methyl-pyrazol-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	5.08	-16.09	1	9	0	97	391.863	5	↓ MOL2 SDF SMILES Flexibase

35497471

Analogs

35497473

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-6-oxo-4,5-dihyd N-[[(4R)-2,2-dimethyl-1,3-dioxol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	4.36	-14.02	1	9	0	98	363.418	5	↓ MOL2 SDF SMILES Flexibase

35497473

Analogs

35497471

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Popular Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-6-oxo-4,5-dihyd N-[[(4S)-2,2-dimethyl-1,3-dioxol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	4	-12.92	1	9	0	98	363.418	5	↓ MOL2 SDF SMILES Flexibase

35497494

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(thiazol-2-ylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-(1,3-benzodioxol-5-ylmethyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.43	5.12	-12.2	1	8	0	93	372.406	5	↓ MOL2 SDF SMILES Flexibase

35497503

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(2-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-(1,3-benzodioxol-5-ylmethyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	5.68	-12.47	1	8	0	93	366.377	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	6.39	-47.34	2	8	1	94	367.385	5	↓ MOL2 SDF SMILES Flexibase

35497505

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-c N-(1,3-benzodioxol-5-ylmethyl)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.07	5.57	-13.71	1	9	0	98	369.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	6.51	-46.74	2	9	1	99	370.389	5	↓ MOL2 SDF SMILES Flexibase

35497529

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-oxo-N-(3-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-car N-(2,3-dihydro-1,4-benzodioxin-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.15	6.14	-14.57	1	8	0	93	380.404	5	↓ MOL2 SDF SMILES Flexibase

35497531

Analogs

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Popular Name: 6-oxo-N-(thiazol-2-ylmethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-pyridazine-3-car 6-oxo-N-(thiazol-2-ylmethyl)-N-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.64	5.08	-14.13	1	8	0	92	360.443	5	↓ MOL2 SDF SMILES Flexibase

35497552

Analogs

35497554

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-(3-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamid N-[[(1R)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	7.06	-9.53	1	6	0	75	326.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.52	-45.13	2	6	1	76	327.408	5	↓ MOL2 SDF SMILES Flexibase

35497554

Analogs

35497552

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-(3-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamid N-[[(1S)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	7.01	-9.53	1	6	0	75	326.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.47	-44.26	2	6	1	76	327.408	5	↓ MOL2 SDF SMILES Flexibase

35497556

Analogs

35497558

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Popular Name: N-[[(1R)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-(2-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamid N-[[(1R)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	7	-8.67	1	6	0	75	326.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	7.82	-38.56	2	6	1	76	327.408	5	↓ MOL2 SDF SMILES Flexibase

35497558

Analogs

35497556

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-(2-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamid N-[[(1S)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	6.97	-8.18	1	6	0	75	326.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	7.49	-38.69	2	6	1	76	327.408	5	↓ MOL2 SDF SMILES Flexibase

35497576

Analogs

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-6-oxo-N-(2-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-(1,3-benzodioxol-4-ylmethyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.58	6.6	-12.62	1	8	0	93	366.377	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	7.04	-44.66	2	8	1	94	367.385	5	↓ MOL2 SDF SMILES Flexibase

35497580

Analogs

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-6-oxo-N-(3-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-(1,3-benzodioxol-4-ylmethyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	6.52	-16.22	1	8	0	93	366.377	5	↓ MOL2 SDF SMILES Flexibase

35497582

Analogs

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-6-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-pyridazi N-(1,3-benzodioxol-4-ylmethyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	6.12	-16.48	1	9	0	98	397.435	5	↓ MOL2 SDF SMILES Flexibase

35497609

Analogs

35497611

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-pyr N-[[(1R)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	7.36	-13.34	1	7	0	80	357.458	5	↓ MOL2 SDF SMILES Flexibase

35497611

Analogs

35497609

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-pyr N-[[(1S)-cyclohex-3-en-1-yl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	7.21	-12.87	1	7	0	80	357.458	5	↓ MOL2 SDF SMILES Flexibase

71518700

Analogs

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Popular Name: N-(2-hydroxy-2-methyl-propyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-(2-hydroxy-2-methyl-propyl)-6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.98	-2.53	-8.15	3	6	0	91	213.237	3	↓ MOL2 SDF SMILES Flexibase

52879026

Analogs

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Popular Name: (2R)-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(6-oxo-4,5-dihydro-1H-py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	4.13	-51.89	2	7	-1	111	288.283	4	↓ MOL2 SDF SMILES Flexibase

52879028

Analogs

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Popular Name: (2S)-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(6-oxo-4,5-dihydro-1H-py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	4.12	-51.53	2	7	-1	111	288.283	4	↓ MOL2 SDF SMILES Flexibase

52900876

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.77	3.76	-11.96	1	7	0	80	335.335	4	↓ MOL2 SDF SMILES Flexibase

53300251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-oxo-1-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydropyridazine-3-carboxylic 6-oxo-1-[(2,4,6-trimethylphenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	7.87	-41.64	0	5	-1	73	273.312	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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