ZINC 12

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ZINC Item

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69706464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-methyl-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-fluoro-4-methyl-N-[(1S)-1-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)	1.63	4.16	-17.39	1	5	0	66	314.382	5	↓ MOL2 SDF SMILES Flexibase

69706469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-methyl-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-fluoro-4-methyl-N-[(1R)-1-meth…

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Activity (Go SEA)

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)	1.63	3.84	-14.14	1	5	0	66	314.382	5	↓ MOL2 SDF SMILES Flexibase

40446406

Analogs

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Popular Name: 2,4-dibromo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2,4-dibromo-N-[(1S)-1-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)	2.64	4.67	-13.68	1	5	0	66	440.157	5	↓ MOL2 SDF SMILES Flexibase

40446407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2,4-dibromo-N-[(1R)-1-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)	2.64	4.94	-12.61	1	5	0	66	440.157	5	↓ MOL2 SDF SMILES Flexibase

40446408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-fluoro-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-4-fluoro-N-[(1S)-1-methy…

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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)	1.99	4.13	-14.17	1	5	0	66	379.251	5	↓ MOL2 SDF SMILES Flexibase

40446409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-fluoro-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-4-fluoro-N-[(1R)-1-methy…

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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)	1.99	4.4	-12.89	1	5	0	66	379.251	5	↓ MOL2 SDF SMILES Flexibase

40446410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-methyl-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-4-methyl-N-[(1S)-1-methy…

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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)	2.28	4.5	-14.12	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-methyl-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-4-methyl-N-[(1R)-1-methy…

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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)	2.28	4.92	-14.48	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dibromo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2,5-dibromo-N-[(1S)-1-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)	2.64	4.68	-12.3	1	5	0	66	440.157	5	↓ MOL2 SDF SMILES Flexibase

40446413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dibromo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2,5-dibromo-N-[(1R)-1-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)	2.64	4.95	-12.68	1	5	0	66	440.157	5	↓ MOL2 SDF SMILES Flexibase

40446414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-chloro-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-2-chloro-N-[(1S)-1-methy…

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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)	2.51	4.69	-13.56	1	5	0	66	395.706	5	↓ MOL2 SDF SMILES Flexibase

40446415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-chloro-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-2-chloro-N-[(1R)-1-methy…

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Activity (Go SEA)

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)	2.51	4.57	-13.19	1	5	0	66	395.706	5	↓ MOL2 SDF SMILES Flexibase

40446416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 3-bromo-N-[(1S)-1-methyl-2-(2-ox…

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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)	1.88	4.01	-12.62	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

40446417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 3-bromo-N-[(1R)-1-methyl-2-(2-ox…

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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)	1.88	4.1	-14.74	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

40446418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-methyl-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-3-methyl-N-[(1S)-1-methy…

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Activity (Go SEA)

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)	2.28	4.58	-13.86	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-methyl-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-3-methyl-N-[(1R)-1-methy…

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Activity (Go SEA)

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)	2.28	4.66	-13.03	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-methyl-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 5-bromo-2-methyl-N-[(1S)-1-methy…

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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)	2.28	4.78	-15.64	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-methyl-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 5-bromo-2-methyl-N-[(1R)-1-methy…

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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)	2.28	5.1	-13.05	1	5	0	66	375.288	5	↓ MOL2 SDF SMILES Flexibase

40446422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-N-[(1S)-1-methyl-2-(2-ox…

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Activity (Go SEA)

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)	1.90	4.01	-13.7	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

40446423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-bromo-N-[(1R)-1-methyl-2-(2-ox…

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Activity (Go SEA)

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)	1.90	4.1	-13.01	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

40446424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-N-[(1S)-1-methyl-2-(2-ox…

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Activity (Go SEA)

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)	1.85	4.06	-15.03	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

40446425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 2-bromo-N-[(1R)-1-methyl-2-(2-ox…

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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)	1.85	4.32	-14.82	1	5	0	66	361.261	5	↓ MOL2 SDF SMILES Flexibase

49240709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-iodo-N-[(1S)-1-methyl-2-(2-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)	2.17	4.49	-13.42	1	5	0	66	408.261	5	↓ MOL2 SDF SMILES Flexibase

49240711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-iodo-N-[(1R)-1-methyl-2-(2-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)	2.17	4.58	-12.77	1	5	0	66	408.261	5	↓ MOL2 SDF SMILES Flexibase

49240729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-chloro-N-[(1S)-1-methyl-2-(2-o…

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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)	1.77	3.9	-13.74	1	5	0	66	316.81	5	↓ MOL2 SDF SMILES Flexibase

49240731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-chloro-N-[(1R)-1-methyl-2-(2-o…

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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)	1.77	4	-13.08	1	5	0	66	316.81	5	↓ MOL2 SDF SMILES Flexibase

49240737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1S)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-methyl-N-[(1S)-1-methyl-2-(2-o…

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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)	1.54	4.07	-14.47	1	5	0	66	296.392	5	↓ MOL2 SDF SMILES Flexibase

49240739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1R)-1-methyl-2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide 4-methyl-N-[(1R)-1-methyl-2-(2-o…

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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)	1.54	4.15	-14.31	1	5	0	66	296.392	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 201800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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