ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2080811

Analogs

2387633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.50	2.81	-15.2	2	5	0	79	504.428	5	↓ MOL2 SDF SMILES Flexibase

2080812

Analogs

2387633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.50	2.82	-16.29	2	5	0	79	504.428	5	↓ MOL2 SDF SMILES Flexibase

2080813

Analogs

2387633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.72	4.07	-15.64	2	5	0	79	474.004	5	↓ MOL2 SDF SMILES Flexibase

2080814

Analogs

2387633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.72	3.98	-14.34	2	5	0	79	474.004	5	↓ MOL2 SDF SMILES Flexibase

2080825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.37	3.42	-15.33	2	5	0	79	459.977	5	↓ MOL2 SDF SMILES Flexibase

2080826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	5.37	3.43	-16.41	2	5	0	79	459.977	5	↓ MOL2 SDF SMILES Flexibase

2080827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-allyloxyphenyl)-2-amino-1-(3-chloro-4-methyl-phenyl)-5-keto-4,6,7,8-tetrahydroquinoline-3- (4S)-4-(4-allyloxyphenyl)-2-amin…

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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)	5.09	13.74	-18.38	2	5	0	79	445.95	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	13.49	-60.67	3	5	1	81	446.958	5	↓ MOL2 SDF SMILES Flexibase

2080828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-2-amino-1-(3-chloro-4-methyl-phenyl)-5-keto-4,6,7,8-tetrahydroquinoline-3- (4R)-4-(4-allyloxyphenyl)-2-amin…

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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)	5.09	13.68	-17.33	2	5	0	79	445.95	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	13.46	-59.06	3	5	1	81	446.958	5	↓ MOL2 SDF SMILES Flexibase

2080829

Analogs

2381725

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-{5-nitro-2-methylphenyl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	4.37	3.99	-22.12	0	2	0	125	456.502	8	↓ MOL2 SDF SMILES Flexibase

2080830

Analogs

2381725

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(allyloxy)phenyl]-2-amino-1-{5-nitro-2-methylphenyl}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-[4-(allyloxy)phenyl]-2-amino-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)	4.37	3.88	-22.57	2	8	0	125	456.502	6	↓ MOL2 SDF SMILES Flexibase

2090812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-(2-chlorophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 2-amino-4-(2-chlorophenyl)-1-[2-…

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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)	5.64	5.14	-17.16	2	4	0	70	506.355	3	↓ MOL2 SDF SMILES Flexibase

2090813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-(2-chlorophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 2-amino-4-(2-chlorophenyl)-1-[2-…

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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)	5.64	5.2	-16.83	2	4	0	70	506.355	3	↓ MOL2 SDF SMILES Flexibase

2091310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(2-cyanophenyl)-5-keto-4-(2,3,4,5,6-pentafluorophenyl)-4,6,7,8-tetrahydroquinoline-3- (4S)-2-amino-1-(2-cyanophenyl)-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)	3.10	7.32	-18.19	2	5	0	93	456.374	2	↓ MOL2 SDF SMILES Flexibase

2091312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(2-cyanophenyl)-5-keto-4-(2,3,4,5,6-pentafluorophenyl)-4,6,7,8-tetrahydroquinoline-3- (4R)-2-amino-1-(2-cyanophenyl)-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)	3.10	7.36	-18.01	2	5	0	93	456.374	2	↓ MOL2 SDF SMILES Flexibase

2575535

Analogs

3669704

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 2-amino-1-(4-bromo-2-fluoropheny…

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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)	5.32	2.66	-17.18	2	4	0	70	512.448	3	↓ MOL2 SDF SMILES Flexibase

2575536

Analogs

3669712

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(2,4-dichlorophenyl)-1-(3,4-dichlorophenyl)-5-keto-4,6,7,8-tetrahydroquinoline-3-carb (4S)-2-amino-4-(2,4-dichlorophen…

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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)	5.43	1.74	-16.98	2	4	0	70	479.194	2	↓ MOL2 SDF SMILES Flexibase

2801505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-2-amino-1-(4-bromo-2-methyl-phenyl)-5-keto-4,6,7,8-tetrahydroquinoline-3-c (4R)-4-(4-allyloxyphenyl)-2-amin…

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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)	5.22	13.96	-17.33	2	5	0	79	490.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	13.78	-58.82	3	5	1	81	491.409	5	↓ MOL2 SDF SMILES Flexibase

2801509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-2-amino-5-keto-7,7-dimethyl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-q (4R)-4-(4-allyloxyphenyl)-2-amin…

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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)	5.56	14.48	-19.82	2	5	0	79	493.529	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.56	14.27	-64.42	3	5	1	81	494.537	6	↓ MOL2 SDF SMILES Flexibase

2801510

Analogs

6545359
2387637

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-2-amino-1-(2-chlorophenyl)-5-keto-4,6,7,8-tetrahydroquinoline-3-carbonitri (4R)-4-(4-allyloxyphenyl)-2-amin…

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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)	4.66	13.26	-17.79	2	5	0	79	431.923	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.66	13.05	-53.58	3	5	1	81	432.931	5	↓ MOL2 SDF SMILES Flexibase

65356347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-4-(4-hydroxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (4R)-2-amino-4-(4-hydroxyphenyl)…

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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)	2.85	8.92	-16.51	3	5	0	90	357.413	2	↓ MOL2 SDF SMILES Flexibase

65356348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-4-(4-hydroxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (4S)-2-amino-4-(4-hydroxyphenyl)…

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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)	2.85	8.92	-16.22	3	5	0	90	357.413	2	↓ MOL2 SDF SMILES Flexibase

66066427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-chloro-N-[(4S)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroq (3S)-3-chloro-N-[(4S)-3-cyano-4-…

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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)	3.77	10.7	-24.97	3	8	0	133	593.92	6	↓ MOL2 SDF SMILES Flexibase

66066428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-chloro-N-[(4S)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroq (3R)-3-chloro-N-[(4S)-3-cyano-4-…

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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)	3.77	10.7	-23.11	3	8	0	133	593.92	6	↓ MOL2 SDF SMILES Flexibase

66066429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-chloro-N-[(4R)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroq (3S)-3-chloro-N-[(4R)-3-cyano-4-…

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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)	3.77	11.11	-28.31	3	8	0	133	593.92	6	↓ MOL2 SDF SMILES Flexibase

66066430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-chloro-N-[(4R)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroq (3R)-3-chloro-N-[(4R)-3-cyano-4-…

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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)	3.77	11.14	-27	3	8	0	133	593.92	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230402
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 = 230402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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