ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36870025

Analogs

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Popular Name: (3S)-3-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-phenyl-propanamide (3S)-3-amino-N-[(3R)-1,1-dioxoth…

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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)	-1.43	2.41	-53.01	3	5	1	82	297.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	2.09	-16.55	2	5	0	80	296.392	4	↓ MOL2 SDF SMILES Flexibase

36870026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-phenyl-propanamide (3S)-3-amino-N-[(3S)-1,1-dioxoth…

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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)	-1.43	2.41	-53.91	3	5	1	82	297.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	2.09	-15.66	2	5	0	80	296.392	4	↓ MOL2 SDF SMILES Flexibase

36870027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-phenyl-propanamide (3R)-3-amino-N-[(3R)-1,1-dioxoth…

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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)	-1.43	2.41	-54.52	3	5	1	82	297.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	2.05	-17.31	2	5	0	80	296.392	4	↓ MOL2 SDF SMILES Flexibase

36870028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-phenyl-propanamide (3R)-3-amino-N-[(3S)-1,1-dioxoth…

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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)	-1.43	2.41	-52.92	3	5	1	82	297.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	2.06	-16.08	2	5	0	80	296.392	4	↓ MOL2 SDF SMILES Flexibase

22740732

Analogs

40175907
40175908

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]propanamide 3-(4-methoxyphenyl)-N-[(3S)-3-me…

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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	2.94	-15.93	1	5	0	72	311.403	5	↓ MOL2 SDF SMILES Flexibase

22740736

Analogs

40175907
40175908

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]propanamide 3-(4-methoxyphenyl)-N-[(3R)-3-me…

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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	2.98	-15.71	1	5	0	72	311.403	5	↓ MOL2 SDF SMILES Flexibase

57980758

Analogs

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Popular Name: (2S)-2-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenyl-propanamide (2S)-2-amino-N-[(3R)-1,1-dioxoth…

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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	2.78	-15.31	2	5	0	80	310.419	5	↓ MOL2 SDF SMILES Flexibase

57980766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenyl-propanamide (2S)-2-amino-N-[(3S)-1,1-dioxoth…

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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	2.78	-17.41	2	5	0	80	310.419	5	↓ MOL2 SDF SMILES Flexibase

13681890

Analogs

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Popular Name: N-[(3S,4S)-4-chloro-1,1-dioxo-thiolan-3-yl]-3-phenyl-propanamide N-[(3S,4S)-4-chloro-1,1-dioxo-th…

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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	3.7	-15.13	1	4	0	63	301.795	4	↓ MOL2 SDF SMILES Flexibase

13681893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4R)-4-chloro-1,1-dioxo-thiolan-3-yl]-3-phenyl-propanamide N-[(3S,4R)-4-chloro-1,1-dioxo-th…

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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	3.74	-15.49	1	4	0	63	301.795	4	↓ MOL2 SDF SMILES Flexibase

13681896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4S)-4-chloro-1,1-dioxo-thiolan-3-yl]-3-phenyl-propanamide N-[(3R,4S)-4-chloro-1,1-dioxo-th…

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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	3.67	-16.17	1	4	0	63	301.795	4	↓ MOL2 SDF SMILES Flexibase

13681900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,4R)-4-chloro-1,1-dioxo-thiolan-3-yl]-3-phenyl-propanamide N-[(3R,4R)-4-chloro-1,1-dioxo-th…

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Activity (Go SEA)

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	4.48	-15.29	1	4	0	63	301.795	4	↓ MOL2 SDF SMILES Flexibase

69192031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-methoxyphenyl)propanamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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	5.23	-16.72	0	5	0	64	325.43	6	↓ MOL2 SDF SMILES Flexibase

69192034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-methoxyphenyl)propanamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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	5.23	-18.6	0	5	0	64	325.43	6	↓ MOL2 SDF SMILES Flexibase

69463119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-propanamide 3-(2,4-dimethylphenyl)-N-[(3R)-1…

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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)	2.49	7.38	-16.34	0	4	0	54	333.453	5	↓ MOL2 SDF SMILES Flexibase

69463121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-propanamide 3-(2,4-dimethylphenyl)-N-[(3S)-1…

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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)	2.49	7.39	-16.84	0	4	0	54	333.453	5	↓ MOL2 SDF SMILES Flexibase

54918284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenyl-propanamide (2S)-2-amino-N-[(3R)-1,1-dioxoth…

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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)	-0.39	0.21	-16.32	3	5	0	89	282.365	4	↓ MOL2 SDF SMILES Flexibase

54918285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-propanamide (2S)-2-amino-N-[(3S)-1,1-dioxoth…

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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)	-0.39	0.22	-15.51	3	5	0	89	282.365	4	↓ MOL2 SDF SMILES Flexibase

69922487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-N-prop-2-ynyl-propanamide N-[(3R)-1,1-dioxothiolan-3-yl]-3…

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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)	1.83	6.33	-18.52	0	4	0	54	323.389	5	↓ MOL2 SDF SMILES Flexibase

69922490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-N-prop-2-ynyl-propanamide N-[(3S)-1,1-dioxothiolan-3-yl]-3…

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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)	1.83	6.33	-16.28	0	4	0	54	323.389	5	↓ MOL2 SDF SMILES Flexibase

49274996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-2-methyl-propanamide (2S)-N-[(3R)-1,1-dioxothiolan-3-…

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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)	1.63	3.74	-16.81	1	4	0	63	299.367	4	↓ MOL2 SDF SMILES Flexibase

49274998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-2-methyl-propanamide (2R)-N-[(3R)-1,1-dioxothiolan-3-…

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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)	1.63	3.74	-16.93	1	4	0	63	299.367	4	↓ MOL2 SDF SMILES Flexibase

49275000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-2-methyl-propanamide (2S)-N-[(3S)-1,1-dioxothiolan-3-…

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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)	1.63	3.74	-15.87	1	4	0	63	299.367	4	↓ MOL2 SDF SMILES Flexibase

49275002

Analogs

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Popular Name: (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-2-methyl-propanamide (2R)-N-[(3S)-1,1-dioxothiolan-3-…

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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)	1.63	3.74	-16.08	1	4	0	63	299.367	4	↓ MOL2 SDF SMILES Flexibase

41903594

Analogs

41903596

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-hydroxyphenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]propanamide 3-(2-hydroxyphenyl)-N-[(3S)-3-me…

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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)	1.65	0.85	-15.01	2	5	0	83	297.376	4	↓ MOL2 SDF SMILES Flexibase

41903596

Analogs

41903594

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-hydroxyphenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]propanamide 3-(2-hydroxyphenyl)-N-[(3R)-3-me…

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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)	1.65	0.89	-14.91	2	5	0	83	297.376	4	↓ MOL2 SDF SMILES Flexibase

41903733

Analogs

41903735

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-3-(m-tolyl)propanamide N-[(3R)-3-methyl-1,1-dioxo-thiol…

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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)	2.13	4.35	-14.19	1	4	0	63	295.404	4	↓ MOL2 SDF SMILES Flexibase

41903735

Analogs

41903733

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-3-(m-tolyl)propanamide N-[(3S)-3-methyl-1,1-dioxo-thiol…

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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)	2.13	4.3	-14.43	1	4	0	63	295.404	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66966
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 = 66966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66966&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": "66966"        

    });
</script>

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