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)	4.99	11.08	-53.32	3	5	1	49	395.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	8.77	-13.48	2	5	0	48	394.563	6	↓ MOL2 SDF SMILES Flexibase

20889923

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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)	4.17	8.73	-53.46	3	6	1	58	397.543	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.42	-15.78	2	6	0	57	396.535	7	↓ MOL2 SDF SMILES Flexibase

20889927

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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)	4.00	7.84	-55.16	3	6	1	58	403.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	5.47	-17.07	2	6	0	57	402.926	7	↓ MOL2 SDF SMILES Flexibase

20889931

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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)	4.17	8.77	-53.67	3	6	1	58	397.543	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.39	-15.66	2	6	0	57	396.535	7	↓ MOL2 SDF SMILES Flexibase

20889939

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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)	3.99	8.22	-55.7	3	5	1	49	373.908	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	5.84	-15.71	2	5	0	48	372.9	6	↓ MOL2 SDF SMILES Flexibase

20889943

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20890066
31097420
33825142

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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)	4.16	9	-53.83	3	5	1	49	367.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	6.62	-14.44	2	5	0	48	366.509	6	↓ MOL2 SDF SMILES Flexibase

20889947

Analogs

33825152
4791573

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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)	3.77	8.03	-55.53	3	6	1	58	383.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	5.72	-15.49	2	6	0	57	382.508	8	↓ MOL2 SDF SMILES Flexibase

20889951

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33825144

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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)	3.78	8.43	-53.72	3	5	1	49	353.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	6.12	-14.03	2	5	0	48	352.482	6	↓ MOL2 SDF SMILES Flexibase

20889955

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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)	4.00	7.65	-53.18	3	6	1	58	403.934	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	5.27	-13.85	2	6	0	57	402.926	7	↓ MOL2 SDF SMILES Flexibase

20889958

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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)	4.24	8.42	-51.63	3	5	1	49	436.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	6.04	-10.74	2	5	0	48	435.341	6	↓ MOL2 SDF SMILES Flexibase

20889962

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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	8.47	-50.8	3	5	1	49	418.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	6.09	-11.25	2	5	0	48	417.351	6	↓ MOL2 SDF SMILES Flexibase

20890041

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Popular Name: ethyl 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)	3.88	9.37	-58.05	3	7	1	75	411.526	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	7.06	-16.27	2	7	0	74	410.518	9	↓ MOL2 SDF SMILES Flexibase

20890045

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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)	3.88	8.52	-56.92	3	5	1	49	371.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	6.21	-16.94	2	5	0	48	370.472	6	↓ MOL2 SDF SMILES Flexibase

20890050

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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)	4.14	9.2	-54.25	3	5	1	49	367.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	6.82	-14.36	2	5	0	48	366.509	6	↓ MOL2 SDF SMILES Flexibase

20890054

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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)	3.59	7.86	-52.03	3	5	1	49	375.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	5.48	-11.09	2	5	0	48	374.435	6	↓ MOL2 SDF SMILES Flexibase

20890058

Analogs

34972041

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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)	4.39	8.99	-55.49	3	5	1	49	387.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	6.62	-15.42	2	5	0	48	386.927	6	↓ MOL2 SDF SMILES Flexibase

20890062

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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)	4.37	9.11	-53.67	3	5	1	49	387.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	6.81	-12.54	2	5	0	48	386.927	6	↓ MOL2 SDF SMILES Flexibase

20890066

Analogs

31097420
33825142
20889943

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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)	3.76	8.45	-53.72	3	5	1	49	353.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	6.13	-13.91	2	5	0	48	352.482	6	↓ MOL2 SDF SMILES Flexibase

61303818

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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)	3.50	9.48	-54.82	3	7	1	75	397.499	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.27	-13.43	2	7	0	74	396.491	8	↓ MOL2 SDF SMILES Flexibase

61500307

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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)	4.08	9.89	-48.97	3	6	1	58	397.543	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	7.67	-10.52	2	6	0	57	396.535	8	↓ MOL2 SDF SMILES Flexibase

38592877

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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)	3.45	8.92	-49.19	3	5	1	49	357.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	6.71	-9.95	2	5	0	48	356.445	6	↓ MOL2 SDF SMILES Flexibase

38592881

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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)	3.37	8.13	-51.11	3	6	1	58	369.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	5.92	-11.5	2	6	0	57	368.481	7	↓ MOL2 SDF SMILES Flexibase

38592883

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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)	3.57	8.93	-50.49	3	5	1	49	375.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	6.72	-12.46	2	5	0	48	374.435	6	↓ MOL2 SDF SMILES Flexibase

38592889

Analogs

33825150

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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)	3.72	9.22	-49.17	3	6	1	58	383.516	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7	-10.54	2	6	0	57	382.508	8	↓ MOL2 SDF SMILES Flexibase

38592895

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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)	5.04	11.16	-50.07	3	5	1	49	395.571	7	↓ MOL2 SDF SMILES Flexibase

38592898

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6785743

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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)	2.98	8.04	-54.54	3	7	1	67	399.515	8	↓ MOL2 SDF SMILES Flexibase

38592900

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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	7.44	-53.08	3	7	1	67	399.515	8	↓ MOL2 SDF SMILES Flexibase

38592902

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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)	3.16	8.28	-51.31	3	7	1	67	399.515	8	↓ MOL2 SDF SMILES Flexibase

38592905

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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	7.56	-50.59	3	7	1	67	399.515	8	↓ MOL2 SDF SMILES Flexibase

38592908

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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)	4.21	9.84	-53.13	3	5	1	49	407.46	7	↓ MOL2 SDF SMILES Flexibase

38592909

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4189946

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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)	4.23	9.83	-52.34	3	5	1	49	407.46	7	↓ MOL2 SDF SMILES Flexibase

38592911

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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)	4.62	9.81	-53.09	3	5	1	49	408.353	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	7.58	-12.37	2	5	0	48	407.345	6	↓ MOL2 SDF SMILES Flexibase

38592913

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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)	4.83	10.63	-51.46	3	6	1	58	411.57	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	8.41	-11.45	2	6	0	57	410.562	10	↓ MOL2 SDF SMILES Flexibase

38592915

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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	7.98	-57.08	3	8	1	77	429.541	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	5.76	-15.55	2	8	0	75	428.533	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7643
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 = 7643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7643&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": "7643"        

    });
</script>

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