ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

51171312

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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)	3.38	5.93	-53.07	3	3	1	46	296.799	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.6	-6.39	2	3	0	44	295.791	2	↓ MOL2 SDF SMILES Flexibase

51171314

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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)	3.38	5.93	-51.57	3	3	1	46	296.799	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.6	-6.23	2	3	0	44	295.791	2	↓ MOL2 SDF SMILES Flexibase

51171418

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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)	3.98	6.26	-48.05	3	3	1	46	331.244	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	5.94	-4.98	2	3	0	44	330.236	2	↓ MOL2 SDF SMILES Flexibase

51171420

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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)	3.98	6.33	-48.89	3	3	1	46	331.244	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	6	-5.54	2	3	0	44	330.236	2	↓ MOL2 SDF SMILES Flexibase

51171494

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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)	3.75	7.67	-46.48	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.48	-6.08	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

51171496

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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)	3.75	7.75	-45.33	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.53	-5.54	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

35500850

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35500851

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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)	4.07	8.1	-38.21	2	3	1	35	369.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	6.61	-5.55	1	3	0	30	368.296	3	↓ MOL2 SDF SMILES Flexibase

35500851

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35500850

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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)	4.07	7.94	-40.29	2	3	1	35	369.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	6.65	-5.28	1	3	0	30	368.296	3	↓ MOL2 SDF SMILES Flexibase

35500852

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35500853

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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)	3.91	8.43	-38.59	2	3	1	35	369.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.28	-5.25	1	3	0	30	368.296	3	↓ MOL2 SDF SMILES Flexibase

35500853

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35500852

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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)	3.91	8.2	-39.16	2	3	1	35	369.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.46	-5.6	1	3	0	30	368.296	3	↓ MOL2 SDF SMILES Flexibase

35500858

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35500859

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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)	4.62	8.31	-41.49	2	3	1	35	434.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	7.34	-4.45	1	3	0	30	433.165	3	↓ MOL2 SDF SMILES Flexibase

35500859

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35500858

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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)	4.62	8.09	-42.25	2	3	1	35	434.173	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	7.15	-5.31	1	3	0	30	433.165	3	↓ MOL2 SDF SMILES Flexibase

35500862

Analogs

35500863

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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)	3.69	7.58	-38.85	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	6.62	-5.05	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

35500863

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35500862

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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)	3.69	7.36	-39.48	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	6.42	-5.73	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

51171568

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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)	4.36	8.16	-41.96	2	3	1	35	345.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	7.2	-4.53	1	3	0	30	344.263	3	↓ MOL2 SDF SMILES Flexibase

51171570

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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)	4.36	7.97	-42.65	2	3	1	35	345.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	7.02	-5.36	1	3	0	30	344.263	3	↓ MOL2 SDF SMILES Flexibase

35501108

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35501109

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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)	3.94	8.04	-38.55	2	3	1	35	324.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.5	-5.57	1	3	0	30	323.845	3	↓ MOL2 SDF SMILES Flexibase

35501109

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35501108

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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)	3.94	7.66	-39.6	2	3	1	35	324.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.97	-5.65	1	3	0	30	323.845	3	↓ MOL2 SDF SMILES Flexibase

35501110

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35501111

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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)	3.78	8.37	-38.91	2	3	1	35	324.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	7.25	-5.29	1	3	0	30	323.845	3	↓ MOL2 SDF SMILES Flexibase

35501111

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35501110

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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)	3.78	8.18	-39.56	2	3	1	35	324.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	7.42	-5.55	1	3	0	30	323.845	3	↓ MOL2 SDF SMILES Flexibase

35501116

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35501117

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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	8.27	-41.92	2	3	1	35	389.722	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.3	-4.51	1	3	0	30	388.714	3	↓ MOL2 SDF SMILES Flexibase

35501117

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35501116

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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	8.07	-42.68	2	3	1	35	389.722	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.12	-5.41	1	3	0	30	388.714	3	↓ MOL2 SDF SMILES Flexibase

35501120

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35501121

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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)	3.56	7.54	-39.22	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	6.57	-5.03	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

35501121

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35501120

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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)	3.56	7.34	-39.81	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	6.39	-5.71	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

51171636

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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)	4.13	8.51	-44.51	2	3	1	35	324.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.4	-5.85	1	3	0	30	323.845	4	↓ MOL2 SDF SMILES Flexibase

51171637

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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)	4.13	8.6	-43.42	2	3	1	35	324.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.46	-5.33	1	3	0	30	323.845	4	↓ MOL2 SDF SMILES Flexibase

68857399

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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)	3.34	5.42	-7.05	1	3	0	39	296.775	2	↓ MOL2 SDF SMILES Flexibase

68857403

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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)	3.34	5.38	-7	1	3	0	39	296.775	2	↓ MOL2 SDF SMILES Flexibase

68869905

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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	5.53	-6.96	1	3	0	39	341.226	2	↓ MOL2 SDF SMILES Flexibase

68869909

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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	5.51	-6.86	1	3	0	39	341.226	2	↓ MOL2 SDF SMILES Flexibase

70092318

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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)	2.73	6.11	-6.09	1	3	0	39	290.384	2	↓ MOL2 SDF SMILES Flexibase

70092319

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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)	2.73	5.95	-6.47	1	3	0	39	290.384	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18132
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 = 18132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18132&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": "18132"        

    });
</script>

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