ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8486558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.92	7.84	-20.45	1	7	0	91	340.335	6	↓ MOL2 SDF SMILES Flexibase

22695399

Analogs

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Popular Name: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylbutyl]acetamide 2-(2-oxo-1,3-benzoxazol-3-yl)-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)	2.47	9.38	-18.1	1	5	0	64	324.38	6	↓ MOL2 SDF SMILES Flexibase

22695401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-phenylbutyl]acetamide 2-(2-oxo-1,3-benzoxazol-3-yl)-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)	2.47	9.39	-18.02	1	5	0	64	324.38	6	↓ MOL2 SDF SMILES Flexibase

22698120

Analogs

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Popular Name: N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-1-(4-ethoxyphenyl)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)	2.74	8.26	-20.45	1	6	0	73	340.379	6	↓ MOL2 SDF SMILES Flexibase

22698122

Analogs

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Popular Name: N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1S)-1-(4-ethoxyphenyl)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)	2.74	8.26	-20.38	1	6	0	73	340.379	6	↓ MOL2 SDF SMILES Flexibase

36643894

Analogs

36643895

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1S)-1-(4-fluorophenyl)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)	2.47	8.1	-18.81	1	5	0	64	314.316	4	↓ MOL2 SDF SMILES Flexibase

36643895

Analogs

36643894

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-1-(4-fluorophenyl)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)	2.47	8.1	-18.02	1	5	0	64	314.316	4	↓ MOL2 SDF SMILES Flexibase

22748863

Analogs

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Popular Name: N-[(2-chloro-6-fluoro-phenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(2-chloro-6-fluoro-phenyl)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)	2.74	9.7	-16.74	0	5	0	55	348.761	4	↓ MOL2 SDF SMILES Flexibase

68877233

Analogs

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Popular Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1S)-1-(3,4-dichlorophenyl)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)	3.59	9	-19.81	1	5	0	64	365.216	4	↓ MOL2 SDF SMILES Flexibase

68877235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-1-(3,4-dichlorophenyl)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)	3.59	9	-18.58	1	5	0	64	365.216	4	↓ MOL2 SDF SMILES Flexibase

68877250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-bromophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1S)-1-(2-bromophenyl)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)	3.07	8.57	-20.03	1	5	0	64	375.222	4	↓ MOL2 SDF SMILES Flexibase

68877253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-1-(2-bromophenyl)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)	3.07	8.54	-19.25	1	5	0	64	375.222	4	↓ MOL2 SDF SMILES Flexibase

68877288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-bromophenyl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1S)-1-(4-bromophenyl)propyl]…

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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)	2.72	9.29	-17.5	1	5	0	64	389.249	5	↓ MOL2 SDF SMILES Flexibase

68877295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-bromophenyl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-1-(4-bromophenyl)propyl]…

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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)	2.72	9.28	-16.7	1	5	0	64	389.249	5	↓ MOL2 SDF SMILES Flexibase

68877474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (2R)-2-(2-oxo-1,3-benzoxazol-3-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)	2.67	8.87	-19.88	1	5	0	64	310.353	4	↓ MOL2 SDF SMILES Flexibase

68877478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (2R)-2-(2-oxo-1,3-benzoxazol-3-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)	2.67	8.88	-20.55	1	5	0	64	310.353	4	↓ MOL2 SDF SMILES Flexibase

68877482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (2S)-2-(2-oxo-1,3-benzoxazol-3-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)	2.67	8.88	-20.53	1	5	0	64	310.353	4	↓ MOL2 SDF SMILES Flexibase

68877487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (2S)-2-(2-oxo-1,3-benzoxazol-3-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)	2.67	8.88	-19.85	1	5	0	64	310.353	4	↓ MOL2 SDF SMILES Flexibase

68877543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(4-bromophenyl)methyl]-N-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)	2.80	9.88	-19.88	0	5	0	55	375.222	4	↓ MOL2 SDF SMILES Flexibase

68877633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-[(1R)-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)	2.71	9.07	-20.88	1	7	0	83	384.432	8	↓ MOL2 SDF SMILES Flexibase

68877637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide 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)	2.71	9.07	-22.04	1	7	0	83	384.432	8	↓ MOL2 SDF SMILES Flexibase

56826128

Analogs

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Popular Name: N-[(3-fluoro-4-methoxy-phenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide 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)	2.08	9.34	-27.25	0	9	0	111	389.339	6	↓ MOL2 SDF SMILES Flexibase

60552554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-propyl-acetamide N-benzyl-2-(6-nitro-2-oxo-1,3-be…

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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	11.64	-18.57	0	8	0	101	369.377	7	↓ MOL2 SDF SMILES Flexibase

61414875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-acetamide 2-(6-chloro-2-oxo-1,3-benzoxazol…

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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	9.35	-22.83	0	6	0	65	396.777	6	↓ MOL2 SDF SMILES Flexibase

61414891

Analogs

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Popular Name: 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methyl-acetamide 2-(6-chloro-2-oxo-1,3-benzoxazol…

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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	9.84	-19.09	0	5	0	55	348.761	4	↓ MOL2 SDF SMILES Flexibase

61415028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide 2-(6-chloro-2-oxo-1,3-benzoxazol…

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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	7.95	-18.33	1	6	0	73	360.797	5	↓ MOL2 SDF SMILES Flexibase

62888967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(3-nitrophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-allyl-N-[(3-nitrophenyl)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	11.49	-28.46	0	8	0	101	367.361	7	↓ MOL2 SDF SMILES Flexibase

65585755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(4-cyanophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide N-allyl-N-[(4-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)	2.39	11.17	-20.73	0	6	0	79	347.374	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5918
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 = 5918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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