ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67630438

Analogs

20800976

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(4-ethylphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(4-ethylphenyl)-7-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)	3.08	7.32	-19.18	2	5	0	79	324.38	3	↓ MOL2 SDF SMILES Flexibase

67630440

Analogs

20800976

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(4-ethylphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(4-ethylphenyl)-7-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)	3.08	7.33	-19.13	2	5	0	79	324.38	3	↓ MOL2 SDF SMILES Flexibase

67630735

Analogs

35506328

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(2-chlorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2-chlorophenyl)-7-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)	2.80	6.48	-18.52	2	5	0	79	330.771	2	↓ MOL2 SDF SMILES Flexibase

67630737

Analogs

35506328

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(2-chlorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2-chlorophenyl)-7-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)	2.80	6.48	-18.53	2	5	0	79	330.771	2	↓ MOL2 SDF SMILES Flexibase

67630851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(2,5-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2,5-dimethoxyphenyl)-7-m…

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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)	2.21	4.58	-23.41	2	7	0	97	356.378	4	↓ MOL2 SDF SMILES Flexibase

67630856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(2,5-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2,5-dimethoxyphenyl)-7-m…

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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)	2.21	4.59	-23.52	2	7	0	97	356.378	4	↓ MOL2 SDF SMILES Flexibase

67630912

Analogs

35463079

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide N-(2,4-dimethoxyphenyl)-7,7-dime…

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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)	2.62	4.92	-20.69	2	7	0	97	370.405	4	↓ MOL2 SDF SMILES Flexibase

67630984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(3,4-difluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(3,4-difluorophenyl)-7-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)	2.42	5.98	-16.84	2	5	0	79	332.306	2	↓ MOL2 SDF SMILES Flexibase

67630989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(3,4-difluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(3,4-difluorophenyl)-7-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)	2.42	5.98	-16.8	2	5	0	79	332.306	2	↓ MOL2 SDF SMILES Flexibase

67631199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(3-chlorophenyl)-7-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)	2.82	6.38	-17.47	2	5	0	79	330.771	2	↓ MOL2 SDF SMILES Flexibase

67631203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(3-chlorophenyl)-7-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)	2.82	6.38	-17.39	2	5	0	79	330.771	2	↓ MOL2 SDF SMILES Flexibase

67631289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-2,5-dioxo-N-[3-(trifluoromethyl)phenyl]-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-methyl-2,5-dioxo-N-[3-(tr…

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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)	3.04	6.87	-17.33	2	5	0	79	364.323	3	↓ MOL2 SDF SMILES Flexibase

67631293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2,5-dioxo-N-[3-(trifluoromethyl)phenyl]-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-methyl-2,5-dioxo-N-[3-(tr…

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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)	3.04	6.87	-17.29	2	5	0	79	364.323	3	↓ MOL2 SDF SMILES Flexibase

67631304

Analogs

35463069
35506333

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-2,5-dioxo-N-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-methyl-2,5-dioxo-N-phenyl…

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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	5.86	-19.42	2	5	0	79	296.326	2	↓ MOL2 SDF SMILES Flexibase

67631308

Analogs

35463069
35506333

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2,5-dioxo-N-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-methyl-2,5-dioxo-N-phenyl…

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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	5.86	-19.43	2	5	0	79	296.326	2	↓ MOL2 SDF SMILES Flexibase

67640717

Analogs

35506331
44120409

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-N-(o-tolyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-methyl-N-(o-tolyl)-2,5-di…

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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)	2.57	6.75	-19.41	2	5	0	79	310.353	2	↓ MOL2 SDF SMILES Flexibase

67640719

Analogs

35506331
35506344
44120409

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-N-(o-tolyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-methyl-N-(o-tolyl)-2,5-di…

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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)	2.57	6.75	-19.43	2	5	0	79	310.353	2	↓ MOL2 SDF SMILES Flexibase

49545193

Analogs

35506336
20801001

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(3-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(3-methoxyphenyl)-7-methy…

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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)	2.20	5.16	-19.94	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

49545195

Analogs

35506336
20801001

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(3-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(3-methoxyphenyl)-7-methy…

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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)	2.20	5.16	-19.88	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

49546007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(4-fluorophenyl)-7-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)	2.33	5.93	-17.97	2	5	0	79	314.316	2	↓ MOL2 SDF SMILES Flexibase

49546009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(4-fluorophenyl)-7-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)	2.33	5.93	-17.99	2	5	0	79	314.316	2	↓ MOL2 SDF SMILES Flexibase

49547591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(2-fluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2-fluorophenyl)-7-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)	2.29	5.97	-19.03	2	5	0	79	314.316	2	↓ MOL2 SDF SMILES Flexibase

49547594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(2-fluorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2-fluorophenyl)-7-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)	2.29	5.97	-19.04	2	5	0	79	314.316	2	↓ MOL2 SDF SMILES Flexibase

49547859

Analogs

6664846
6664855
35506333

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(4-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(4-methoxyphenyl)-7-methy…

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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	5.15	-20.05	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

49547861

Analogs

6664846
6664855
35506333

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(4-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(4-methoxyphenyl)-7-methy…

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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	5.15	-20.02	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

49548839

Analogs

26091867
35463079

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-(2-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2-methoxyphenyl)-7-methy…

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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)	2.18	5.3	-20.87	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

49548841

Analogs

26091867
35463079

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(2-methoxyphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2-methoxyphenyl)-7-methy…

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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)	2.18	5.29	-20.91	2	6	0	88	326.352	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81199
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 = 81199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81199&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": "81199"        

    });
</script>

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