ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

751899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-6,6-dimethyl-2-[(2-methyl-2-propenyl)sulfanyl]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 3-allyl-6,6-dimethyl-2-[(2-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)	4.54	0.11	-8.77	0	4	0	44	362.52	5	↓ MOL2 SDF SMILES Flexibase

751900

Analogs

4785688

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Popular Name: (ethylthio)-dimethyl-(2-methylallyl)BLAHone (ethylthio)-dimethyl-(2-methylal…

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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)	4.27	-0.26	-8.51	0	4	0	44	350.509	4	↓ MOL2 SDF SMILES Flexibase

751909

Analogs

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Popular Name: allyl-dimethyl-(phenacylthio)BLAHone allyl-dimethyl-(phenacylthio)BLA…

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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)	4.49	11.32	-11.39	0	5	0	61	426.563	6	↓ MOL2 SDF SMILES Flexibase

751988

Analogs

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Popular Name: 3-(4-bromophenyl)-6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 3-(4-bromophenyl)-6,6-dimethyl-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)	4.79	-1.47	-9.26	0	4	0	44	437.384	2	↓ MOL2 SDF SMILES Flexibase

751989

Analogs

1299643
1299644

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-(4-methoxyphenyl)-6-methyl-2-[(2-methyl-2-propenyl)sulfanyl]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 6-ethyl-3-(4-methoxyphenyl)-6-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)	5.73	0.34	-10.3	0	5	0	53	442.606	6	↓ MOL2 SDF SMILES Flexibase

751990

Analogs

1299643
1299644

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-(4-methoxyphenyl)-6-methyl-2-[(2-methyl-2-propenyl)sulfanyl]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 6-ethyl-3-(4-methoxyphenyl)-6-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)	5.73	0.29	-10.32	0	5	0	53	442.606	6	↓ MOL2 SDF SMILES Flexibase

6728085

Analogs

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Popular Name: allyl-hexylsulfanyl-isopropyl-BLAHone allyl-hexylsulfanyl-isopropyl-BL…

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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)	6.09	0.07	-9.19	0	4	0	44	406.617	9	↓ MOL2 SDF SMILES Flexibase

6728086

Analogs

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Popular Name: allyl-hexylsulfanyl-isopropyl-BLAHone allyl-hexylsulfanyl-isopropyl-BL…

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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)	6.09	0.19	-9.12	0	4	0	44	406.617	9	↓ MOL2 SDF SMILES Flexibase

13424133

Analogs

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Popular Name: 2-(cyclohexyl-dimethyl-oxo-BLAHyl)sulfanylacetic 2-(cyclohexyl-dimethyl-oxo-BLAHy…

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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)	3.85	9.35	-43.76	0	6	-1	84	407.537	4	↓ MOL2 SDF SMILES Flexibase

541285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: amino-cyclopropyl-dimethyl-BLAHone amino-cyclopropyl-dimethyl-BLAHone

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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)	1.62	5.48	-9.07	2	5	0	70	291.376	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	5.32	-48.56	3	5	1	72	292.384	1	↓ MOL2 SDF SMILES Flexibase

1783752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl-(m-tolyl)-(phenacylthio)BLAHone isopropyl-(m-tolyl)-(phenacylthi…

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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)	6.06	0.13	-13.86	0	5	0	61	490.65	6	↓ MOL2 SDF SMILES Flexibase

1784160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[keto-dimethyl-(m-tolyl)BLAHyl]thio]-N,N-diphenyl-acetamide 2-[[keto-dimethyl-(m-tolyl)BLAHy…

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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)	7.36	17.46	-15.19	0	6	0	64	567.736	6	↓ MOL2 SDF SMILES Flexibase

1784378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3-(2-methylphenyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 2-[(3,4-dichlorobenzyl)sulfanyl]…

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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)	7.47	-0.19	-12.17	0	4	0	44	517.503	4	↓ MOL2 SDF SMILES Flexibase

1784571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-3-(2-methylphenyl)-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 6,6-dimethyl-3-(2-methylphenyl)-…

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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)	5.47	0	-10.52	0	4	0	44	400.569	4	↓ MOL2 SDF SMILES Flexibase

1786472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (allylthio)-benzyl-isopropyl-BLAHone (allylthio)-benzyl-isopropyl-BLA…

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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)	5.24	0.06	-9.38	0	4	0	44	412.58	6	↓ MOL2 SDF SMILES Flexibase

1786475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (allylthio)-benzyl-isopropyl-BLAHone (allylthio)-benzyl-isopropyl-BLA…

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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)	5.24	-0.06	-9.54	0	4	0	44	412.58	6	↓ MOL2 SDF SMILES Flexibase

1786530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (heptylthio)-isopropyl-(m-tolyl)BLAHone (heptylthio)-isopropyl-(m-tolyl)…

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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)	7.87	15.98	-10.6	0	4	0	44	470.704	9	↓ MOL2 SDF SMILES Flexibase

1786532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (heptylthio)-isopropyl-(m-tolyl)BLAHone (heptylthio)-isopropyl-(m-tolyl)…

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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)	7.87	15.9	-10.63	0	4	0	44	470.704	9	↓ MOL2 SDF SMILES Flexibase

1786760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[isopropyl-keto-(m-tolyl)BLAHyl]thio]-N-methyl-N-phenyl-acetamide 2-[[isopropyl-keto-(m-tolyl)BLAH…

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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)	5.96	0.37	-15.61	0	6	0	64	519.692	6	↓ MOL2 SDF SMILES Flexibase

1786762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[isopropyl-keto-(m-tolyl)BLAHyl]thio]-N-methyl-N-phenyl-acetamide 2-[[isopropyl-keto-(m-tolyl)BLAH…

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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)	5.96	0.25	-15.93	0	6	0	64	519.692	6	↓ MOL2 SDF SMILES Flexibase

1788390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (benzylthio)-dimethyl-phenethyl-BLAHone (benzylthio)-dimethyl-phenethyl-…

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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)	6.10	-0.61	-9.83	0	4	0	44	462.64	6	↓ MOL2 SDF SMILES Flexibase

1788972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[6-isopropyl-3-(2-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-phenylacetamide 2-{[6-isopropyl-3-(2-methylpheny…

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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)	5.69	-0.9	-15.86	1	6	0	73	505.665	6	↓ MOL2 SDF SMILES Flexibase

1788973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[6-isopropyl-3-(2-methylphenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-phenylacetamide 2-{[6-isopropyl-3-(2-methylpheny…

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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)	5.69	-1.06	-15.7	1	6	0	73	505.665	6	↓ MOL2 SDF SMILES Flexibase

1791407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(isopropyl-keto-phenethyl-BLAHyl)thio]-N-(o-tolyl)acetamide 2-[(isopropyl-keto-phenethyl-BLA…

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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)	6.01	14.93	-13.85	1	6	0	73	533.719	8	↓ MOL2 SDF SMILES Flexibase

1791409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(isopropyl-keto-phenethyl-BLAHyl)thio]-N-(o-tolyl)acetamide 2-[(isopropyl-keto-phenethyl-BLA…

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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)	6.01	14.86	-13.92	1	6	0	73	533.719	8	↓ MOL2 SDF SMILES Flexibase

2081963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzylsulfanyl)-6,6-dimethyl-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 2-(benzylsulfanyl)-6,6-dimethyl-…

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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)	5.57	-0.51	-11.35	1	0	0	44	434.586	4	↓ MOL2 SDF SMILES Flexibase

2085738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(3,4-dichlorobenzyl)sulfanyl]-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one 3-allyl-2-[(3,4-dichlorobenzyl)s…

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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)	6.22	-0.77	-10.8	0	4	0	44	467.443	5	↓ MOL2 SDF SMILES Flexibase

4551004

Analogs

1271799

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxyethylamino-trimethyl-BLAHone 2-hydroxyethylamino-trimethyl-BL…

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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)	1.33	-4.98	-12.45	2	6	0	76	309.391	3	↓ 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 = 1229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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