ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52814588

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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)	1.58	5.16	-45.72	2	4	1	42	227.719	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	2.63	-5.67	1	4	0	41	226.711	2	↓ MOL2 SDF SMILES Flexibase

52814589

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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)	1.58	5.22	-45.06	2	4	1	42	227.719	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	2.59	-6.15	1	4	0	41	226.711	2	↓ MOL2 SDF SMILES Flexibase

52836640

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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)	1.25	5.13	-42.97	2	4	1	42	227.719	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.6	-4.51	1	4	0	41	226.711	2	↓ MOL2 SDF SMILES Flexibase

52836643

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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)	1.25	5.2	-42.82	2	4	1	42	227.719	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.56	-4.68	1	4	0	41	226.711	2	↓ MOL2 SDF SMILES Flexibase

54936152

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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)	0.23	4.72	-42.67	2	4	1	42	193.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	2.18	-5.19	1	4	0	41	192.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	5.16	-84.94	3	4	2	43	194.282	2	↓ MOL2 SDF SMILES Flexibase

54936153

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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)	0.23	4.78	-42.2	2	4	1	42	193.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	2.14	-5.45	1	4	0	41	192.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	5.22	-84.14	3	4	2	43	194.282	2	↓ MOL2 SDF SMILES Flexibase

54936717

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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)	-0.31	1.93	-48.44	3	5	1	64	209.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	2.37	-92.52	4	5	2	65	210.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	0.91	-30.62	3	5	1	60	209.273	3	↓ MOL2 SDF SMILES Flexibase

54936719

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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)	-0.31	1.52	-45.83	3	5	1	64	209.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	1.96	-90.28	4	5	2	65	210.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	0.06	-5.85	2	5	0	59	208.265	3	↓ MOL2 SDF SMILES Flexibase

54936873

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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)	-0.02	2.58	-46.79	3	4	1	54	179.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	1.14	-5.4	2	4	0	50	178.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.01	-88.01	4	4	2	56	180.255	2	↓ MOL2 SDF SMILES Flexibase

54936877

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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)	-0.02	2.58	-46.8	3	4	1	54	179.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	1.13	-6.13	2	4	0	50	178.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.02	-88	4	4	2	56	180.255	2	↓ MOL2 SDF SMILES Flexibase

65493567

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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)	-0.08	-1.14	-45.46	6	7	1	110	254.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.08	-2.61	-7.9	5	7	0	105	253.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	-0.65	-92.16	7	7	2	111	255.322	4	↓ MOL2 SDF SMILES Flexibase

65535819

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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)	1.20	3.88	-5.94	1	5	0	50	264.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	6.99	-82.73	3	5	2	53	266.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	6.55	-39.9	2	5	1	51	265.381	5	↓ MOL2 SDF SMILES Flexibase

49281821

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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)	1.64	5.81	-40.5	4	5	1	68	256.761	3	↓ MOL2 SDF SMILES Flexibase

49281823

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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)	1.64	5.7	-40.56	4	5	1	68	256.761	3	↓ MOL2 SDF SMILES Flexibase

49281845

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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)	1.06	6.44	-80.46	5	5	2	70	237.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.6	-5.95	3	5	0	67	235.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.99	-40.33	4	5	1	68	236.343	3	↓ MOL2 SDF SMILES Flexibase

49281847

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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)	1.06	6.34	-80.47	5	5	2	70	237.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.56	-5.76	3	5	0	67	235.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.89	-40.41	4	5	1	68	236.343	3	↓ MOL2 SDF SMILES Flexibase

38579674

Analogs

38579675

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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)	0.50	3.54	-13.66	1	5	0	58	240.694	2	↓ MOL2 SDF SMILES Flexibase

38579675

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38579674

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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)	0.50	3.51	-14.81	1	5	0	58	240.694	2	↓ MOL2 SDF SMILES Flexibase

38579676

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38579677

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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)	0.52	1.03	-17.64	1	6	0	75	276.749	3	↓ MOL2 SDF SMILES Flexibase

38579677

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38579676

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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)	0.52	1.03	-14.74	1	6	0	75	276.749	3	↓ MOL2 SDF SMILES Flexibase

38579680

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38579681
44725710

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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)	1.81	5.81	-42.85	2	4	1	42	241.746	3	↓ MOL2 SDF SMILES Flexibase

38579681

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44725710
38579680

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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)	1.81	5.8	-42.72	2	4	1	42	241.746	3	↓ MOL2 SDF SMILES Flexibase

38579761

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38579762

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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)	2.18	5.3	-10.83	1	6	0	67	298.774	4	↓ MOL2 SDF SMILES Flexibase

38579762

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38579761

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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)	2.18	5.3	-11.9	1	6	0	67	298.774	4	↓ MOL2 SDF SMILES Flexibase

38579763

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38579764

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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)	0.90	2.41	-49.3	3	4	1	54	199.665	2	↓ MOL2 SDF SMILES Flexibase

38579764

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38579763

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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)	0.90	2.4	-49.37	3	4	1	54	199.665	2	↓ MOL2 SDF SMILES Flexibase

38579823

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38579825

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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)	2.20	5.94	-9.83	1	6	0	67	298.774	4	↓ MOL2 SDF SMILES Flexibase

38579825

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38579823

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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)	2.20	5.94	-10.27	1	6	0	67	298.774	4	↓ MOL2 SDF SMILES Flexibase

38579826

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38579827
44682127
44682130

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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)	0.92	3.05	-47.2	3	4	1	54	199.665	2	↓ MOL2 SDF SMILES Flexibase

38579827

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44682127
44682130
38579826

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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)	0.92	3.04	-47.27	3	4	1	54	199.665	2	↓ MOL2 SDF SMILES Flexibase

38579964

Analogs

38579965

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Popular Name: tert-butyl tert-butyl

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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)	1.61	4.46	-11.55	3	7	0	93	313.789	4	↓ MOL2 SDF SMILES Flexibase

38579965

Analogs

38579964

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Popular Name: tert-butyl tert-butyl

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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)	1.61	4.48	-11.18	3	7	0	93	313.789	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23393
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 = 23393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23393&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": "23393"        

    });
</script>

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