ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

23013424

Analogs

32123748
43980644
43980677

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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)	1.90	7.48	-49.26	2	4	1	43	263.361	5	↓ MOL2 SDF SMILES Flexibase

23013429

Analogs

43981276
44503747

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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)	2.58	8	-49.45	2	4	1	43	297.806	5	↓ MOL2 SDF SMILES Flexibase

23013738

Analogs

38582954
43981352
43981429

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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)	3.61	9.81	-48.82	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase

23013769

Analogs

43981494

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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)	3.19	8.53	-51.59	2	4	1	43	332.251	5	↓ MOL2 SDF SMILES Flexibase

23013809

Analogs

43981080
6504776
6504777

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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)	2.30	8.18	-48.82	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

23013814

Analogs

43981084

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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)	2.33	8.15	-49.32	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

23013818

Analogs

32153757
43981088
44515140

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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)	2.35	8.15	-49.18	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

23013822

Analogs

43981113

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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)	2.02	7.55	-53.63	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

23013828

Analogs

43981117

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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)	2.07	7.55	-50.03	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

23013833

Analogs

32210278
43981235
6468206
6468359
6468402

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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)	1.52	7.25	-52.57	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

23013837

Analogs

43981239

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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)	1.94	6.79	-52.28	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

23013842

Analogs

38582956
43981244
43981360

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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)	1.96	6.78	-50.97	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

23014062

Analogs

43981080

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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)	2.98	9.16	-46.98	2	4	1	43	305.442	6	↓ MOL2 SDF SMILES Flexibase

23014066

Analogs

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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)	3.00	9.13	-47.57	2	4	1	43	305.442	6	↓ MOL2 SDF SMILES Flexibase

23014071

Analogs

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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)	2.61	7.77	-50.45	2	5	1	52	321.441	7	↓ MOL2 SDF SMILES Flexibase

23014311

Analogs

38582954
43981352
43981429

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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)	3.59	9.68	-49.03	2	5	1	52	363.522	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.34	-13.87	1	5	0	51	362.514	9	↓ MOL2 SDF SMILES Flexibase

23014324

Analogs

43981494

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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)	3.17	8.4	-51.88	2	5	1	52	376.304	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.06	-16.06	1	5	0	51	375.296	8	↓ MOL2 SDF SMILES Flexibase

23014353

Analogs

43981080

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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)	2.29	8.05	-49.05	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	5.71	-14.09	1	5	0	51	320.433	8	↓ MOL2 SDF SMILES Flexibase

23014358

Analogs

43981084
6504349
6504350
6504351

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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)	2.31	8.02	-49.62	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.68	-14.54	1	5	0	51	320.433	8	↓ MOL2 SDF SMILES Flexibase

23014363

Analogs

32153757
43981088

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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)	2.34	8.02	-49.46	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.68	-14.34	1	5	0	51	320.433	8	↓ MOL2 SDF SMILES Flexibase

23014368

Analogs

43981113

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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)	2.00	7.41	-53.78	2	5	1	52	325.404	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.07	-18.68	1	5	0	51	324.396	8	↓ MOL2 SDF SMILES Flexibase

23014374

Analogs

43981235
6468206
6468359
6468402

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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)	1.50	7.12	-52.7	2	6	1	61	337.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.78	-18.06	1	6	0	60	336.432	9	↓ MOL2 SDF SMILES Flexibase

23014380

Analogs

43981239

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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)	1.92	6.66	-52.5	2	6	1	61	337.44	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.32	-17.25	1	6	0	60	336.432	9	↓ MOL2 SDF SMILES Flexibase

58326034

Analogs

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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)	2.52	9.08	-55.11	2	5	1	60	333.452	7	↓ MOL2 SDF SMILES Flexibase

58326037

Analogs

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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)	2.52	9.08	-55.15	2	5	1	60	333.452	7	↓ MOL2 SDF SMILES Flexibase

55119970

Analogs

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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)	1.71	6.5	-54.21	3	5	1	72	305.398	7	↓ MOL2 SDF SMILES Flexibase

69951818

Analogs

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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)	2.80	8.34	-47.27	2	5	1	46	348.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	8.57	-44.55	2	5	1	46	348.511	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	10.83	-121.86	3	5	2	47	349.519	9	↓ MOL2 SDF SMILES Flexibase

69951819

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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)	2.76	8.27	-47.64	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	8.5	-44.84	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	10.73	-122.31	3	5	2	47	349.519	8	↓ MOL2 SDF SMILES Flexibase

69951853

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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)	2.75	8.17	-48.44	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.4	-45.29	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	10.64	-123.41	3	5	2	47	349.519	8	↓ MOL2 SDF SMILES Flexibase

69951854

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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)	2.75	8.15	-48.5	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.36	-45.26	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	10.62	-123.4	3	5	2	47	349.519	8	↓ MOL2 SDF SMILES Flexibase

38582424

Analogs

6359049
12442780

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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)	4.09	10.54	-44.4	2	4	1	43	333.496	7	↓ MOL2 SDF SMILES Flexibase

38582427

Analogs

12442791

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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)	3.01	8.82	-45.53	2	5	1	52	335.468	8	↓ MOL2 SDF SMILES Flexibase

38582462

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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)	4.06	10.01	-44.02	2	4	1	43	353.914	6	↓ MOL2 SDF SMILES Flexibase

38582954

Analogs

43981352
43981429
6359049
23013738
23014311

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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)	3.40	9.19	-46.4	2	5	1	52	349.495	9	↓ MOL2 SDF SMILES Flexibase

38582956

Analogs

43981244
43981360
23013842
23127944

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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)	2.32	7.47	-47.5	2	6	1	61	351.467	10	↓ MOL2 SDF SMILES Flexibase

38582987

Analogs

43981469

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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	8.66	-45.99	2	5	1	52	369.913	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92155
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 = 92155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92155&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": "92155"        

    });
</script>

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations