ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21540359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(3-fluorophenyl)-3-[7-(3-fluor…

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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)	2.50	10.62	-28.5	1	7	0	81	395.369	5	↓ MOL2 SDF SMILES Flexibase

21540362

Analogs

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Popular Name: N-(4-fluorophenyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(4-fluorophenyl)-3-[7-(3-fluor…

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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)	2.53	10.61	-24.02	1	7	0	81	395.369	5	↓ MOL2 SDF SMILES Flexibase

21540364

Analogs

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Popular Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-phenyl-propanamide 3-[7-(3-fluorophenyl)-8-oxo-[1,2…

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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)	2.36	10.55	-26.19	1	7	0	81	377.379	5	↓ MOL2 SDF SMILES Flexibase

21540365

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(3,4-dimethylphenyl)-3-[7-(3-f…

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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)	3.19	11.89	-25.53	1	7	0	81	405.433	5	↓ MOL2 SDF SMILES Flexibase

21540368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(3,5-dimethylphenyl)-3-[7-(3-f…

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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)	3.19	11.88	-25.3	1	7	0	81	405.433	5	↓ MOL2 SDF SMILES Flexibase

21540372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(m-tolyl)propanamide 3-[7-(3-fluorophenyl)-8-oxo-[1,2…

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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)	2.79	11.21	-25.61	1	7	0	81	391.406	5	↓ MOL2 SDF SMILES Flexibase

21540375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(p-tolyl)propanamide 3-[7-(3-fluorophenyl)-8-oxo-[1,2…

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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)	2.81	11.21	-25.72	1	7	0	81	391.406	5	↓ MOL2 SDF SMILES Flexibase

21540392

Analogs

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Popular Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(4-methoxyphenyl)propanamide 3-[7-(3-fluorophenyl)-8-oxo-[1,2…

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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)	2.42	9.86	-27.54	1	8	0	91	407.405	6	↓ MOL2 SDF SMILES Flexibase

21540395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(3-methoxyphenyl)propanamide 3-[7-(3-fluorophenyl)-8-oxo-[1,2…

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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)	2.40	9.86	-28.88	1	8	0	91	407.405	6	↓ MOL2 SDF SMILES Flexibase

21540406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(3,5-dimethoxyphenyl)-3-[7-(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)	2.40	9.19	-29.39	1	9	0	100	437.431	7	↓ MOL2 SDF SMILES Flexibase

21540412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(4-chlorophenyl)-3-[7-(3,4-dim…

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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)	3.73	12.33	-24.04	1	7	0	81	421.888	5	↓ MOL2 SDF SMILES Flexibase

21540414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]prop N-(3-chloro-4-fluoro-phenyl)-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)	3.82	12.29	-24.47	1	7	0	81	439.878	5	↓ MOL2 SDF SMILES Flexibase

21540419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(3-fluorophenyl)propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.19	11.87	-26.64	1	7	0	81	405.433	5	↓ MOL2 SDF SMILES Flexibase

21540422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(4-fluorophenyl)propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.21	11.86	-24.68	1	7	0	81	405.433	5	↓ MOL2 SDF SMILES Flexibase

21540424

Analogs

15736329

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-phenyl-propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.05	11.8	-23.66	1	7	0	81	387.443	5	↓ MOL2 SDF SMILES Flexibase

21540426

Analogs

15864624

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanami N-(3,4-dimethoxyphenyl)-3-[7-(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)	2.70	11.07	-26.9	1	9	0	100	447.495	7	↓ MOL2 SDF SMILES Flexibase

21540428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]pro N-(3-chloro-4-methoxy-phenyl)-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)	3.71	11.67	-27.79	1	8	0	91	451.914	6	↓ MOL2 SDF SMILES Flexibase

21540431

Analogs

15736316

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamid N-(3,4-dimethylphenyl)-3-[7-(3,4…

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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)	3.87	13.09	-23.62	1	7	0	81	415.497	5	↓ MOL2 SDF SMILES Flexibase

21540433

Analogs

15736316
15736318
15736327

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamid N-(3,5-dimethylphenyl)-3-[7-(3,4…

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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)	3.87	13.14	-23.42	1	7	0	81	415.497	5	↓ MOL2 SDF SMILES Flexibase

21540435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(3-chlorophenyl)-3-[7-(3,4-dim…

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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)	3.70	12.32	-25.47	1	7	0	81	421.888	5	↓ MOL2 SDF SMILES Flexibase

21540439

Analogs

15736316

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(m-tolyl)propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.47	12.4	-23.7	1	7	0	81	401.47	5	↓ MOL2 SDF SMILES Flexibase

21540441

Analogs

15736329

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(p-tolyl)propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.50	12.39	-23.84	1	7	0	81	401.47	5	↓ MOL2 SDF SMILES Flexibase

21540453

Analogs

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Popular Name: N-(4-bromophenyl)-3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]propanamide N-(4-bromophenyl)-3-[7-(3,4-dime…

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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)	3.86	12.43	-23.96	1	7	0	81	466.339	5	↓ MOL2 SDF SMILES Flexibase

21540463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-(4-methoxyphenyl)propanamide 3-[7-(3,4-dimethylphenyl)-8-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)	3.11	11.12	-25.63	1	8	0	91	417.469	6	↓ MOL2 SDF SMILES Flexibase

21540491

Analogs

15736329

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-phenyl-propanamide 3-[7-(3,5-dimethylphenyl)-8-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)	3.26	11.78	-23.74	1	7	0	81	387.443	5	↓ MOL2 SDF SMILES Flexibase

21540507

Analogs

15736428

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-phenyl-propanamide 3-[7-(4-methoxyphenyl)-8-oxo-[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)	2.07	9.78	-24.51	1	8	0	91	389.415	6	↓ MOL2 SDF SMILES Flexibase

21540528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-(3,4-dimethoxyphenyl)-8-oxo-[1,2,4]triazolo[5,4-c]pyrazin-3-yl]-N-phenyl-propanamide 3-[7-(3,4-dimethoxyphenyl)-8-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)	1.87	9.73	-26.02	1	9	0	100	419.441	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92833
filter.purchasability = annotated
page.format = targets
page.num = 1

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 = 92833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92833&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "92833"        

    });
</script>

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