ZINC 12

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)	2.60	5.44	-58.12	4	3	1	57	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.22	-9.73	3	3	0	55	264.344	4	↓ MOL2 SDF SMILES Flexibase

62033817

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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)	2.60	5.44	-57.11	4	3	1	57	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.22	-9.57	3	3	0	55	264.344	4	↓ MOL2 SDF SMILES Flexibase

62034504

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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)	2.44	6.9	-7.02	3	3	0	55	308.422	5	↓ MOL2 SDF SMILES Flexibase

62034505

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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)	2.44	6.8	-8.55	3	3	0	55	308.422	5	↓ MOL2 SDF SMILES Flexibase

53347604

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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)	3.05	5.59	-10.71	1	4	0	48	277.364	6	↓ MOL2 SDF SMILES Flexibase

22766919

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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)	2.95	7.96	-52.02	2	3	1	34	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	5.63	-9.85	1	3	0	32	278.371	5	↓ MOL2 SDF SMILES Flexibase

22766922

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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)	2.95	8.23	-45.59	2	3	1	34	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	6.13	-7.85	1	3	0	32	278.371	5	↓ MOL2 SDF SMILES Flexibase

22767011

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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)	3.73	9.4	-47.35	2	3	1	34	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.06	-7.77	1	3	0	32	288.435	6	↓ MOL2 SDF SMILES Flexibase

22767014

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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)	3.73	9.98	-46.26	2	3	1	34	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.86	-8.76	1	3	0	32	288.435	6	↓ MOL2 SDF SMILES Flexibase

57288412

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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)	2.85	7.38	-41.05	2	4	1	43	291.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	5.72	-8.89	1	4	0	42	290.407	6	↓ MOL2 SDF SMILES Flexibase

57288413

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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)	2.85	7.38	-41.78	2	4	1	43	291.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	4.9	-7.96	1	4	0	42	290.407	6	↓ MOL2 SDF SMILES Flexibase

58329595

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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)	3.43	7.62	-8.58	1	2	0	29	231.339	4	↓ MOL2 SDF SMILES Flexibase

58341062

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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)	3.44	6.98	-9.66	1	3	0	38	261.365	5	↓ MOL2 SDF SMILES Flexibase

62838123

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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)	0.32	4.57	-54.27	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	4.22	-8.54	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

62838124

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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)	0.32	4.57	-54.08	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	4.13	-7.27	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

69486669

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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)	2.31	5.93	-47.3	4	6	1	75	347.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	3.29	-15.72	3	6	0	73	346.475	7	↓ MOL2 SDF SMILES Flexibase

69486673

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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)	2.31	5.94	-34.06	4	6	1	75	347.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	3.85	-9.05	3	6	0	73	346.475	7	↓ MOL2 SDF SMILES Flexibase

65535894

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Popular Name: methyl methyl

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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	8.14	-12.91	1	4	0	55	289.375	6	↓ MOL2 SDF SMILES Flexibase

69779185

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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)	2.57	7.46	-16.33	1	5	0	59	304.39	6	↓ MOL2 SDF SMILES Flexibase

41485594

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41485596

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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)	1.46	8.58	-52.13	1	4	-1	69	294.758	5	↓ MOL2 SDF SMILES Flexibase

41485596

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41485594

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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)	1.46	8.64	-51.84	1	4	-1	69	294.758	5	↓ MOL2 SDF SMILES Flexibase

48942886

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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)	3.27	8.02	-9.75	1	3	0	53	274.339	4	↓ MOL2 SDF SMILES Flexibase

48942887

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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)	3.27	8.23	-8.01	1	3	0	53	274.339	4	↓ MOL2 SDF SMILES Flexibase

48943238

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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)	4.08	7.89	-7.98	1	3	0	53	311.212	4	↓ MOL2 SDF SMILES Flexibase

41532603

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41532607

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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)	1.22	8.12	-55.8	1	5	-1	78	304.366	6	↓ MOL2 SDF SMILES Flexibase

41532607

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41532603

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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)	1.22	8.16	-55.26	1	5	-1	78	304.366	6	↓ MOL2 SDF SMILES Flexibase

49280087

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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)	4.10	8.05	-8.63	1	3	0	53	311.212	4	↓ MOL2 SDF SMILES Flexibase

49290121

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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)	2.15	3.87	-9.37	2	3	0	49	251.301	4	↓ MOL2 SDF SMILES Flexibase

49290124

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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)	2.15	3.95	-9.28	2	3	0	49	251.301	4	↓ MOL2 SDF SMILES Flexibase

49317125

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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)	3.55	8.39	-8.47	1	3	0	53	270.376	4	↓ MOL2 SDF SMILES Flexibase

49317127

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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)	3.55	8.45	-7.42	1	3	0	53	270.376	4	↓ MOL2 SDF SMILES Flexibase

49380560

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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)	3.45	7.46	-9.06	1	3	0	53	276.767	4	↓ MOL2 SDF SMILES Flexibase

49407477

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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)	3.26	8.76	-40.51	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.51	-6.44	1	3	0	32	274.408	5	↓ MOL2 SDF SMILES Flexibase

49407480

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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)	3.26	8.75	-40.92	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.73	-7.62	1	3	0	32	274.408	5	↓ MOL2 SDF SMILES Flexibase

37815051

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19436339

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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)	2.72	7.16	-47.17	3	3	1	48	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	7.01	-7.64	2	3	0	46	260.381	5	↓ MOL2 SDF SMILES Flexibase

68007450

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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)	3.38	10.1	-6.94	0	3	0	44	282.387	6	↓ MOL2 SDF SMILES Flexibase

42477664

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2642692
2726416

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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)	0.80	-0.66	-65.5	6	6	1	117	312.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	-0.89	-16.9	5	6	0	115	311.407	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12434
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 = 12434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12434&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": "12434"        

    });
</script>

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