ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

11814428

Analogs

11814430
11881404
11881405
14958138
14958142

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y 3,5-dimethyl-N-[(1R)-3-methyl-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)	3.87	1.08	-52.76	2	6	1	64	398.575	7	↓ MOL2 SDF SMILES Flexibase

11814430

Analogs

11881404
11881405
14958138
14958142
11814428

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-N-[(1S)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y 3,5-dimethyl-N-[(1S)-3-methyl-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)	3.87	0.9	-52.66	2	6	1	64	398.575	7	↓ MOL2 SDF SMILES Flexibase

11815263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]-3-flu N-[[7-(2,2-dimethylpropyl)-5,6,8…

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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)	2.17	0.84	-54.5	2	6	1	64	360.457	5	↓ MOL2 SDF SMILES Flexibase

11839417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)methyl]benzamide N-[(7-propyl-5,6,8,9-tetrahydro-…

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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)	1.21	-0.74	-57.25	2	6	1	64	314.413	5	↓ MOL2 SDF SMILES Flexibase

11840906

Analogs

11840908
11974983
11974988

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl] N-[(1R)-1-[7-(2,2-dimethylpropyl…

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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	1.21	-49.89	2	6	1	64	370.521	5	↓ MOL2 SDF SMILES Flexibase

11840908

Analogs

11974983
11974988
11840906

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl] N-[(1S)-1-[7-(2,2-dimethylpropyl…

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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	1.21	-50.04	2	6	1	64	370.521	5	↓ MOL2 SDF SMILES Flexibase

11973545

Analogs

11973548

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-3-met N-[(1R)-1-[7-(2-ethylbutyl)-5,6,…

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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)	3.05	0.8	-55.02	2	7	1	73	400.547	8	↓ MOL2 SDF SMILES Flexibase

11973548

Analogs

11973545

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-3-met N-[(1S)-1-[7-(2-ethylbutyl)-5,6,…

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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)	3.05	0.88	-55.18	2	7	1	73	400.547	8	↓ MOL2 SDF SMILES Flexibase

11974983

Analogs

11974988
11840906
11840908

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(7-isobutyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]-2-methyl-be N-[(1R)-1-(7-isobutyl-5,6,8,9-te…

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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)	2.41	0.74	-51.37	2	6	1	64	356.494	5	↓ MOL2 SDF SMILES Flexibase

11974988

Analogs

11974983
11840906

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(7-isobutyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]-2-methyl-be N-[(1S)-1-(7-isobutyl-5,6,8,9-te…

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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)	2.41	0.82	-51.3	2	6	1	64	356.494	5	↓ MOL2 SDF SMILES Flexibase

11975153

Analogs

11975159

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-(2-hydroxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-2-m N-[(1R)-1-[7-(2-hydroxyethyl)-5,…

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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)	0.66	-2.8	-50.02	3	7	1	84	344.439	5	↓ MOL2 SDF SMILES Flexibase

11975159

Analogs

11975153

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(2-hydroxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl]-2-m N-[(1S)-1-[7-(2-hydroxyethyl)-5,…

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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)	0.66	-2.5	-50.22	3	7	1	84	344.439	5	↓ MOL2 SDF SMILES Flexibase

11995268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7-isobutyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)methyl]-2-methoxy-benzami N-[(7-isobutyl-5,6,8,9-tetrahydr…

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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)	2.01	0.48	-58.76	2	7	1	73	358.466	6	↓ MOL2 SDF SMILES Flexibase

11995594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]be N-[[7-[(E)-2-methylbut-2-enyl]-5…

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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)	1.78	0.03	-55.93	2	6	1	64	340.451	5	↓ MOL2 SDF SMILES Flexibase

11995925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(7-isopentyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)methyl]benzamid 3-fluoro-N-[(7-isopentyl-5,6,8,9…

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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	0.43	-61.6	2	6	1	64	360.457	6	↓ MOL2 SDF SMILES Flexibase

11996437

Analogs

11996438

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(7-isobutyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)-2-methyl-propyl]- N-[(1S)-1-(7-isobutyl-5,6,8,9-te…

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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)	2.82	1.2	-51.98	2	7	1	73	400.547	7	↓ MOL2 SDF SMILES Flexibase

11996438

Analogs

11996437

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(7-isobutyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)-2-methyl-propyl]- N-[(1R)-1-(7-isobutyl-5,6,8,9-te…

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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)	2.82	0.66	-52.79	2	7	1	73	400.547	7	↓ MOL2 SDF SMILES Flexibase

12020233

Analogs

12020238

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]meth 3-fluoro-N-[[7-[(2R)-2-methylbut…

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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)	2.10	0.68	-60.27	2	6	1	64	360.457	6	↓ MOL2 SDF SMILES Flexibase

12020238

Analogs

12020233

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[7-[(2S)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]meth 3-fluoro-N-[[7-[(2S)-2-methylbut…

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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)	2.10	0.91	-59.2	2	6	1	64	360.457	6	↓ MOL2 SDF SMILES Flexibase

12041267

Analogs

12041271

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]met N-[[7-[(2S)-2,6-dimethylhept-5-e…

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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)	3.67	1.78	-57.2	2	6	1	64	414.549	8	↓ MOL2 SDF SMILES Flexibase

12041271

Analogs

12041267

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(2R)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]met N-[[7-[(2R)-2,6-dimethylhept-5-e…

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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)	3.67	1.46	-62.25	2	6	1	64	414.549	8	↓ MOL2 SDF SMILES Flexibase

67726125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-3-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-y 2-hydroxy-3-methyl-N-[(1S)-3-met…

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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)	2.25	6.12	-59.33	4	7	1	97	358.466	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.72	-11.98	3	7	0	92	357.458	5	↓ MOL2 SDF SMILES Flexibase

67726128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-3-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-y 2-hydroxy-3-methyl-N-[(1R)-3-met…

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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)	2.25	5.92	-61.68	4	7	1	97	358.466	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.79	-11.58	3	7	0	92	357.458	5	↓ MOL2 SDF SMILES Flexibase

67974888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl 4-fluoro-3-methyl-N-[(1S)-3-meth…

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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)	2.11	7.78	-59.2	3	6	1	76	360.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.44	-9.24	2	6	0	72	359.449	5	↓ MOL2 SDF SMILES Flexibase

67974889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl 4-fluoro-3-methyl-N-[(1R)-3-meth…

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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)	2.11	7.39	-59.92	3	6	1	76	360.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.05	-9.96	2	6	0	72	359.449	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47372
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 = 47372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47372&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": "47372"        

    });
</script>

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