ZINC 12

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ZINC Item

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40334163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 4-amino-N,5-dimethyl-N-[(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)	0.68	3.83	-14.51	2	5	0	64	264.354	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	3.61	-49.81	3	5	1	66	265.362	3	↓ MOL2 SDF SMILES Flexibase

40334166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-amino-N-methyl-N-[(1-methylpyr…

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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)	0.46	3.16	-10.66	2	5	0	64	250.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	3.03	-38.22	3	5	1	66	251.335	3	↓ MOL2 SDF SMILES Flexibase

40335784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-methyl-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide 4-amino-5-methyl-N-(1H-pyrazol-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)	0.37	0.8	-9.77	4	5	0	84	236.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	0.6	-48.11	5	5	1	85	237.308	3	↓ MOL2 SDF SMILES Flexibase

40335785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide 3-amino-N-(1H-pyrazol-4-ylmethyl…

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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	0.14	-9.74	4	5	0	84	222.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	-0.03	-38.27	5	5	1	85	223.281	3	↓ MOL2 SDF SMILES Flexibase

53409151

Analogs

37986737

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 5-acetyl-N-[(1-methylpyrazol-4-y…

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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)	0.94	4.08	-12.46	1	5	0	64	263.322	4	↓ MOL2 SDF SMILES Flexibase

53410816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-bromo-N-[(1-methylpyrazol-4-yl…

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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	-11.38	1	4	0	47	300.181	3	↓ MOL2 SDF SMILES Flexibase

53411077

Analogs

37986643

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-isopropyl-N-[(1-methylpyrazol-…

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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	5.33	-9.79	1	4	0	47	263.366	4	↓ MOL2 SDF SMILES Flexibase

2785241

Analogs

37990240

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-thiophenecarboxamide 4,5-dibromo-N-[(1,3-dimethyl-1H-…

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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)	2.70	5.29	-8.78	1	4	0	47	393.104	3	↓ MOL2 SDF SMILES Flexibase

2795063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-thiophene-2-carboxamide 4,5-dibromo-N-[(1,3-dimethylpyra…

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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)	2.94	-0.85	-11	0	4	0	38	407.131	3	↓ MOL2 SDF SMILES Flexibase

55414310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 5-chloro-N-(2-methoxyethyl)-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)	1.84	6.2	-11.56	0	5	0	47	313.81	6	↓ MOL2 SDF SMILES Flexibase

56133692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-ethyl-N-isopropyl-N-[(1-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)	2.57	7.85	-8.66	0	4	0	38	291.42	5	↓ MOL2 SDF SMILES Flexibase

69763110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-methyl-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide 3-amino-N-methyl-N-(1H-pyrazol-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)	0.39	1.85	-13.14	3	5	0	75	236.3	3	↓ MOL2 SDF SMILES Flexibase

69763201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide N,3-dimethyl-N-(1H-pyrazol-4-ylm…

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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)	1.36	4.44	-9.69	1	4	0	49	235.312	3	↓ MOL2 SDF SMILES Flexibase

69763228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-methyl-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide 5-chloro-N-methyl-N-(1H-pyrazol-…

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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)	1.78	4.43	-12.65	1	4	0	49	255.73	3	↓ MOL2 SDF SMILES Flexibase

69763312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)thiophene-2-carboxamide N,5-dimethyl-N-(1H-pyrazol-4-ylm…

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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)	1.20	4.58	-10.51	1	4	0	49	235.312	3	↓ MOL2 SDF SMILES Flexibase

48944413

Analogs

2778794
37986578

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 4,5-dibromo-N-[(1-methylpyrazol-…

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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)	2.48	4.71	-9.22	1	4	0	47	379.077	3	↓ MOL2 SDF SMILES Flexibase

48944463

Analogs

37983104
37983105
37986599

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 4-ethyl-5-methyl-N-[(1-methylpyr…

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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)	1.87	5.51	-10.41	1	4	0	47	263.366	4	↓ MOL2 SDF SMILES Flexibase

48944641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(methanesulfonamido)-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-(methanesulfonamido)-N-[(1-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)	-0.03	0.28	-16.56	2	7	0	93	314.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	0.24	-50.09	1	7	-1	95	313.384	5	↓ MOL2 SDF SMILES Flexibase

48944809

Analogs

37986643

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 3-ethyl-N-[(1-methylpyrazol-4-yl…

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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)	1.65	4.81	-9.65	1	4	0	47	249.339	4	↓ MOL2 SDF SMILES Flexibase

49379137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 4,5-dibromo-N-[(1R)-1-(1,3,5-tri…

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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)	3.48	6.58	-9.07	1	4	0	47	421.158	3	↓ MOL2 SDF SMILES Flexibase

49379140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 4,5-dibromo-N-[(1S)-1-(1,3,5-tri…

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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)	3.48	6.6	-10.52	1	4	0	47	421.158	3	↓ MOL2 SDF SMILES Flexibase

49379184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide N-[(1R)-1-(1,3,5-trimethylpyrazo…

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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)	1.81	5.25	-10.52	1	4	0	47	263.366	3	↓ MOL2 SDF SMILES Flexibase

49379187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide N-[(1S)-1-(1,3,5-trimethylpyrazo…

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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)	1.81	5.26	-11.95	1	4	0	47	263.366	3	↓ MOL2 SDF SMILES Flexibase

49379246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 3-methyl-N-[(1S)-1-(1,3,5-trimet…

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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)	2.19	5.96	-10.02	1	4	0	47	277.393	3	↓ MOL2 SDF SMILES Flexibase

49379249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 3-methyl-N-[(1R)-1-(1,3,5-trimet…

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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)	2.19	6.05	-9.64	1	4	0	47	277.393	3	↓ MOL2 SDF SMILES Flexibase

49401668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 4,5-dimethyl-N-[(1S)-1-(1,3,5-tr…

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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)	2.41	6.7	-10.59	1	4	0	47	291.42	3	↓ MOL2 SDF SMILES Flexibase

49401671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide 4,5-dimethyl-N-[(1R)-1-(1,3,5-tr…

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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)	2.41	6.79	-10.31	1	4	0	47	291.42	3	↓ MOL2 SDF SMILES Flexibase

49428980

Analogs

2778794
37986578

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dibromo-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide 4,5-dibromo-N-ethyl-N-[(1-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)	3.10	7.26	-10.31	0	4	0	38	407.131	4	↓ 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 = 16061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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