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)	3.12	8.59	-17.95	1	6	0	65	353.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	9.05	-45.46	2	6	1	67	354.43	7	↓ MOL2 SDF SMILES Flexibase

53433837

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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)	2.89	5.73	-20.48	2	5	0	67	303.268	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	6.22	-48.13	3	5	1	68	304.276	4	↓ MOL2 SDF SMILES Flexibase

36164440

Analogs

36164448
60561510
8706072
8739411

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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)	2.12	6.62	-14.08	2	5	0	82	280.262	2	↓ MOL2 SDF SMILES Flexibase

36165953

Analogs

36882778
15350809
15737954

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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)	4.58	8.44	-14.24	2	4	0	58	473.95	2	↓ MOL2 SDF SMILES Flexibase

36165966

Analogs

15432222

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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)	4.19	8.04	-14.65	2	4	0	58	340.597	2	↓ MOL2 SDF SMILES Flexibase

36166002

Analogs

36166008
40467811
40467840
15408769
15432222

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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)	4.32	8.14	-14.62	2	4	0	58	385.048	2	↓ MOL2 SDF SMILES Flexibase

36166028

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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	5.5	-22.04	2	5	0	67	285.278	3	↓ MOL2 SDF SMILES Flexibase

36166258

Analogs

36166264
36882779
37008982
37369102
40311810

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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)	3.20	6.87	-14.72	2	4	0	58	334.148	2	↓ MOL2 SDF SMILES Flexibase

12538979

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Popular Name: ethyl ethyl

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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	8.96	-20.61	2	6	0	84	335.363	6	↓ MOL2 SDF SMILES Flexibase

57289299

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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)	1.25	1.82	-23.89	3	7	0	112	345.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.57	-54.1	2	7	-1	115	344.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	2.31	-52.22	4	7	1	113	346.388	4	↓ MOL2 SDF SMILES Flexibase

60561318

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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)	2.11	5.81	-28	3	6	0	87	320.352	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.3	-52.32	4	6	1	88	321.36	5	↓ MOL2 SDF SMILES Flexibase

15700180

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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)	3.36	7.23	-15.1	2	4	0	58	363.158	2	↓ MOL2 SDF SMILES Flexibase

66635342

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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)	2.23	4.94	-17.13	3	7	0	104	311.297	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	5.94	-54.8	2	7	-1	107	310.289	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.43	-46.04	4	7	1	106	312.305	4	↓ MOL2 SDF SMILES Flexibase

69512265

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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)	1.74	6.02	-25.25	2	6	0	76	340.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.46	-47.89	3	6	1	77	341.366	3	↓ MOL2 SDF SMILES Flexibase

69567411

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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)	2.93	9.06	-19.82	1	6	0	80	348.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.5	-38.42	2	6	1	81	349.414	4	↓ MOL2 SDF SMILES Flexibase

69660424

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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	9.22	-13.99	0	4	0	38	315.323	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.66	-38.84	1	4	1	39	316.331	2	↓ MOL2 SDF SMILES Flexibase

65551598

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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)	2.16	5.87	-23.86	2	7	0	85	338.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.31	-42.45	3	7	1	87	339.375	4	↓ MOL2 SDF SMILES Flexibase

55638691

Analogs

55638695

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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	7.8	-17.92	2	5	0	67	309.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.28	-45.41	3	5	1	68	310.377	5	↓ MOL2 SDF SMILES Flexibase

55638695

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55638691

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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	7.84	-17.12	2	5	0	67	309.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.33	-44.86	3	5	1	68	310.377	5	↓ MOL2 SDF SMILES Flexibase

66050572

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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)	3.03	6.5	-17.13	3	5	0	70	334.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	6.98	-44.28	4	5	1	71	335.309	5	↓ MOL2 SDF SMILES Flexibase

67145497

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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)	2.68	3.91	-16.84	3	5	0	78	287.706	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.67	-47.42	2	5	-1	81	286.698	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	4.4	-44.71	4	5	1	79	288.714	2	↓ MOL2 SDF SMILES Flexibase

40769642

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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)	1.76	3.44	-17.72	4	6	0	93	282.303	3	↓ MOL2 SDF SMILES Flexibase

41317705

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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)	1.81	5.82	-30.77	3	7	0	96	338.367	6	↓ MOL2 SDF SMILES Flexibase

70329713

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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)	2.17	3.37	-20.94	3	5	0	78	271.251	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.13	-61.9	2	5	-1	81	270.243	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	3.85	-48.92	4	5	1	79	272.259	2	↓ MOL2 SDF SMILES Flexibase

70331147

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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)	1.63	3.46	-18.77	3	5	0	78	267.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	3.95	-46.26	4	5	1	79	268.296	3	↓ MOL2 SDF SMILES Flexibase

70332260

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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)	2.64	4.23	-16.89	3	5	0	78	267.288	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.71	-45.38	4	5	1	79	268.296	2	↓ MOL2 SDF SMILES Flexibase

70332536

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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)	2.66	4.05	-20.04	3	5	0	78	267.288	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	4.54	-47.05	4	5	1	79	268.296	2	↓ MOL2 SDF SMILES Flexibase

70333061

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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)	1.91	3.38	-15.52	3	5	0	78	271.251	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	3.87	-43.88	4	5	1	79	272.259	2	↓ MOL2 SDF SMILES Flexibase

70333443

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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)	2.68	3.86	-18.43	3	5	0	78	287.706	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.61	-63.89	2	5	-1	81	286.698	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	4.34	-46.97	4	5	1	79	288.714	2	↓ MOL2 SDF SMILES Flexibase

70333808

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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)	2.68	3.85	-19.47	3	5	0	78	287.706	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.61	-56.75	2	5	-1	81	286.698	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	4.34	-47.41	4	5	1	79	288.714	2	↓ MOL2 SDF SMILES Flexibase

70334026

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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)	2.42	3.91	-15.16	3	5	0	78	287.706	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	4.4	-43.64	4	5	1	79	288.714	2	↓ MOL2 SDF SMILES Flexibase

49510661

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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)	1.38	7.07	-25.34	2	6	0	78	322.368	4	↓ MOL2 SDF SMILES Flexibase

49523933

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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)	2.51	6.39	-22.03	3	6	0	87	376.338	6	↓ MOL2 SDF SMILES Flexibase

41902832

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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)	1.80	3.69	-21.85	4	7	0	99	309.329	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12490
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 = 12490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12490&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": "12490"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations