ZINC 12

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ZINC Item

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52946420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	0.78	2.03	-68.41	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	0.78	1.65	-66.51	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	0.78	2.05	-67.88	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	0.78	1.63	-66.74	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52949967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.76	3.56	-60.94	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.76	3.91	-61.73	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.76	3.54	-60.76	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.76	3.91	-61.15	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52950558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.79	4.78	-57.84	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

52950559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.79	4.56	-65.41	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

52950561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.79	4.42	-65.02	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

52950563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.79	4.43	-63.04	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

52951003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	2.29	5.54	-58.95	2	3	1	51	302.485	7	↓ MOL2 SDF SMILES Flexibase

52951004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	2.29	5.31	-66.66	2	3	1	51	302.485	7	↓ MOL2 SDF SMILES Flexibase

52951007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	2.29	5.18	-66.26	2	3	1	51	302.485	7	↓ MOL2 SDF SMILES Flexibase

52951009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	2.29	5.2	-64.29	2	3	1	51	302.485	7	↓ MOL2 SDF SMILES Flexibase

52951382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	2.44	5.28	-56.35	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52951383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	2.44	5.07	-63.94	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52951386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(3-thienyl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	2.44	4.96	-62.93	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52951387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(3-thienyl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	2.44	4.98	-61.71	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52951986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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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)	2.95	5.69	-54.52	2	3	1	51	316.512	6	↓ MOL2 SDF SMILES Flexibase

52951988

Analogs

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Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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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)	2.95	5.51	-61.84	2	3	1	51	316.512	6	↓ MOL2 SDF SMILES Flexibase

52951989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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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)	2.95	5.34	-61.41	2	3	1	51	316.512	6	↓ MOL2 SDF SMILES Flexibase

52951991

Analogs

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Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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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)	2.95	5.38	-59.92	2	3	1	51	316.512	6	↓ MOL2 SDF SMILES Flexibase

52952200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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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	6.23	-58.48	2	3	1	51	316.512	7	↓ MOL2 SDF SMILES Flexibase

52952202

Analogs

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Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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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	6	-66.76	2	3	1	51	316.512	7	↓ MOL2 SDF SMILES Flexibase

52952204

Analogs

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Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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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	5.88	-66.2	2	3	1	51	316.512	7	↓ MOL2 SDF SMILES Flexibase

52952205

Analogs

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Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-thienyl)propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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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	5.89	-64.61	2	3	1	51	316.512	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37915
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 = 37915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37915&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": "37915"        

    });
</script>

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