ZINC 12

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)	2.97	6.36	-11.78	2	7	0	93	381.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.58	-47.54	1	7	-1	96	380.424	7	↓ MOL2 SDF SMILES Flexibase

17969903

Analogs

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Popular Name: N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1S)-1-(3,4-diethoxyphenyl)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)	2.97	6.36	-11.75	2	7	0	93	381.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.58	-47.57	1	7	-1	96	380.424	7	↓ MOL2 SDF SMILES Flexibase

17972183

Analogs

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Popular Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide N-methyl-N-[(4-methylsulfanylphe…

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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)	2.69	7.87	-10.26	1	5	0	66	339.42	4	↓ MOL2 SDF SMILES Flexibase

12536376

Analogs

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Popular Name: N-[(4-diethylaminophenyl)methyl]-3-ethyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-[(4-diethylaminophenyl)methyl]…

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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)	3.56	11.67	-10.75	0	6	0	58	392.503	7	↓ MOL2 SDF SMILES Flexibase

53914644

Analogs

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Popular Name: N-[(2-hydroxyphenyl)methyl]-3-isobutyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-[(2-hydroxyphenyl)methyl]-3-is…

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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)	3.39	8.28	-10.78	1	6	0	75	365.433	5	↓ MOL2 SDF SMILES Flexibase

53914722

Analogs

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Popular Name: N-[(2-hydroxyphenyl)methyl]-N-methyl-4-oxo-3-propyl-phthalazine-1-carboxamide N-[(2-hydroxyphenyl)methyl]-N-me…

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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)	3.14	7.45	-10.67	1	6	0	75	351.406	5	↓ MOL2 SDF SMILES Flexibase

56826245

Analogs

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Popular Name: N-[(3-fluoro-4-methoxy-phenyl)methyl]-3-isobutyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-[(3-fluoro-4-methoxy-phenyl)me…

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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)	3.60	10	-12.01	0	6	0	64	397.45	6	↓ MOL2 SDF SMILES Flexibase

58005146

Analogs

15637281
15637282

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Popular Name: 3-isopropyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-phthalazine-1-carboxamide 3-isopropyl-N-methyl-N-[(1S)-1-(…

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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)	3.56	11.63	-16.89	0	8	0	101	394.431	5	↓ MOL2 SDF SMILES Flexibase

58005148

Analogs

15637281
15637282

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-phthalazine-1-carboxamide 3-isopropyl-N-methyl-N-[(1R)-1-(…

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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)	3.56	10.89	-16.45	0	8	0	101	394.431	5	↓ MOL2 SDF SMILES Flexibase

58538057

Analogs

25260856
25260861
25565142

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-isopropyl-3-methyl-4-oxo-phthalazine-1-carboxamide N-benzyl-N-isopropyl-3-methyl-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)	3.00	10.07	-8.74	0	5	0	55	335.407	4	↓ MOL2 SDF SMILES Flexibase

14242062

Analogs

14242063

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(o-tolyl)ethyl]-4-oxo-3-propyl-phthalazine-1-carboxamide N-[(1S)-1-(o-tolyl)ethyl]-4-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)	3.92	9.5	-9.47	1	5	0	64	349.434	5	↓ MOL2 SDF SMILES Flexibase

14242063

Analogs

14242062

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(o-tolyl)ethyl]-4-oxo-3-propyl-phthalazine-1-carboxamide N-[(1R)-1-(o-tolyl)ethyl]-4-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)	3.92	9.07	-8.5	1	5	0	64	349.434	5	↓ MOL2 SDF SMILES Flexibase

14245585

Analogs

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Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-oxo-3-propyl-phthalazine-1-carboxamide N-[[4-(diethylsulfamoyl)phenyl]m…

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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)	3.02	7.45	-14.55	1	8	0	101	456.568	9	↓ MOL2 SDF SMILES Flexibase

14251983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethoxyphenyl)methyl]-N-methyl-4-oxo-3-propyl-phthalazine-1-carboxamide N-[(4-ethoxyphenyl)methyl]-N-met…

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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)	3.64	10.34	-11.2	0	6	0	64	379.46	7	↓ MOL2 SDF SMILES Flexibase

14573383

Analogs

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Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-isopropyl-4-oxo-phthalazine-1-carboxamide N-[(1S)-1-(2,5-dimethylphenyl)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)	4.20	10.16	-9.75	1	5	0	64	363.461	4	↓ MOL2 SDF SMILES Flexibase

14573384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-isopropyl-4-oxo-phthalazine-1-carboxamide N-[(1R)-1-(2,5-dimethylphenyl)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)	4.20	9.79	-8.78	1	5	0	64	363.461	4	↓ MOL2 SDF SMILES Flexibase

14573815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-4-oxo-phthalazine-1-carboxamide N-[(1S)-1-(2,4-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)	3.27	7.99	-10.23	1	5	0	64	357.36	4	↓ MOL2 SDF SMILES Flexibase

14573816

Analogs

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Popular Name: N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-4-oxo-phthalazine-1-carboxamide N-[(1R)-1-(2,4-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)	3.27	7.97	-10.11	1	5	0	64	357.36	4	↓ MOL2 SDF SMILES Flexibase

14575022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-isopropyl-4-oxo-phthalazine-1-carboxamide 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)	3.63	8.69	-11.47	1	5	0	64	371.387	4	↓ MOL2 SDF SMILES Flexibase

14575023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-isopropyl-4-oxo-phthalazine-1-carboxamide 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)	3.63	8.7	-11.48	1	5	0	64	371.387	4	↓ MOL2 SDF SMILES Flexibase

14575348

Analogs

36708551
36708553

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Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxo-3-propyl-phthalazine-1-carboxamide 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)	3.77	8.7	-10.61	1	5	0	64	371.387	5	↓ MOL2 SDF SMILES Flexibase

14575349

Analogs

36708551
36708553

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Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-4-oxo-3-propyl-phthalazine-1-carboxamide 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)	3.77	8.7	-11.17	1	5	0	64	371.387	5	↓ MOL2 SDF SMILES Flexibase

69143067

Analogs

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Popular Name: N-benzyl-3-ethyl-4-oxo-phthalazine-1-carboxamide N-benzyl-3-ethyl-4-oxo-phthalazi…

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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)	2.46	6.99	-8.55	1	5	0	64	307.353	4	↓ MOL2 SDF SMILES Flexibase

62904982

Analogs

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Popular Name: N-allyl-N-[(3-cyanophenyl)methyl]-3-isopropyl-4-oxo-phthalazine-1-carboxamide N-allyl-N-[(3-cyanophenyl)methyl…

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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)	3.44	11.72	-11.82	0	6	0	79	386.455	6	↓ MOL2 SDF SMILES Flexibase

65552611

Analogs

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Popular Name: N-benzyl-N-(2,2-dimethylpropyl)-4-oxo-3H-phthalazine-1-carboxamide N-benzyl-N-(2,2-dimethylpropyl)-…

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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)	3.96	9.75	-8.76	1	5	0	66	349.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	7.93	-46.25	0	5	-1	69	348.426	5	↓ MOL2 SDF SMILES Flexibase

65605375

Analogs

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Popular Name: ethyl ethyl

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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)	1.66	7.61	-13.53	2	7	0	101	383.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.83	-51.19	1	7	-1	104	382.371	7	↓ MOL2 SDF SMILES Flexibase

39496475

Analogs

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Popular Name: N-benzyl-N-[(1S)-1-methylpropyl]-4-oxo-3-propyl-phthalazine-1-carboxamide N-benzyl-N-[(1S)-1-methylpropyl]…

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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)	4.41	12.72	-8.42	0	5	0	55	377.488	7	↓ MOL2 SDF SMILES Flexibase

39496477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(1R)-1-methylpropyl]-4-oxo-3-propyl-phthalazine-1-carboxamide N-benzyl-N-[(1R)-1-methylpropyl]…

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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)	4.41	12.43	-8.31	0	5	0	55	377.488	7	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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