ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35893554

Analogs

35893556

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-benzyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-benzyl-3-(2-fluorophe…

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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)	4.60	12.23	-10.1	1	4	0	36	415.512	4	↓ MOL2 SDF SMILES Flexibase

35893556

Analogs

35893554

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-benzyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-benzyl-3-(2-fluorophe…

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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)	4.60	11.95	-10.33	1	4	0	36	415.512	4	↓ MOL2 SDF SMILES Flexibase

35893584

Analogs

35893586
35893588
35893590

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5S)-3-(2-fluorophenyl)-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)	4.76	12.02	-9.98	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893586

Analogs

35893588
35893590
35893584

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5R)-3-(2-fluorophenyl)-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)	4.76	12.32	-12.54	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893588

Analogs

35893590
35893584
35893586

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5S)-3-(2-fluorophenyl)-N-[(…

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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)	4.76	12.74	-8.78	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893590

Analogs

35893584
35893586
35893588

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5R)-3-(2-fluorophenyl)-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)	4.76	12.02	-11.04	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893630

Analogs

35893633
35893635
35893637

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5S)-3-(2-fluorophenyl)-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)	4.74	12.02	-10.47	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893633

Analogs

35893635
35893637
35893630

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5R)-3-(2-fluorophenyl)-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)	4.74	12.32	-12.95	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893635

Analogs

35893637
35893630
35893633

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5S)-3-(2-fluorophenyl)-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)	4.74	12.74	-8.77	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893637

Analogs

35893630
35893633
35893635

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5R)-3-(2-fluorophenyl)-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)	4.74	12.02	-11.31	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoli (4aR,5S)-N-[(4-fluorophenyl)meth…

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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)	4.66	12.02	-9.82	1	5	0	45	445.538	5	↓ MOL2 SDF SMILES Flexibase

35893953

Analogs

35893954
35893956
35893958

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5S)-3-(4-fluorophenyl)-N-[(…

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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)	4.81	11.57	-9.42	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893954

Analogs

35893956
35893958
35893953

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aS,5R)-3-(4-fluorophenyl)-N-[(…

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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)	4.81	11.87	-11.03	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893956

Analogs

35893958
35893953
35893954

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5S)-3-(4-fluorophenyl)-N-[(…

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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)	4.81	12.33	-10.47	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35893958

Analogs

35893953
35893954
35893956

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin (4aR,5R)-3-(4-fluorophenyl)-N-[(…

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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)	4.81	11.57	-9.48	1	4	0	36	433.502	4	↓ MOL2 SDF SMILES Flexibase

35894005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbox (4aR,5S)-N-[(4-fluorophenyl)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)	4.65	12.29	-9.87	1	4	0	36	415.512	4	↓ MOL2 SDF SMILES Flexibase

35894092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5S)-3-(5-chloro-2-methoxy-p…

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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)	5.31	12.54	-9.54	1	5	0	45	479.983	5	↓ MOL2 SDF SMILES Flexibase

35894486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a] (4aR,5S)-3-(2-fluorophenyl)-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)	4.70	13.46	-12.87	1	7	0	81	478.499	5	↓ MOL2 SDF SMILES Flexibase

35894535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a (4aR,5S)-N-[(4-fluorophenyl)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)	4.59	12.72	-13.11	1	8	0	91	490.535	6	↓ MOL2 SDF SMILES Flexibase

35894558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a (4aR,5S)-N-[(4-fluorophenyl)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)	4.64	12.27	-15.72	1	8	0	91	490.535	6	↓ MOL2 SDF SMILES Flexibase

35894611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a] (4aR,5S)-3-(2-chlorophenyl)-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)	5.21	14.01	-13.4	1	7	0	81	494.954	5	↓ MOL2 SDF SMILES Flexibase

35894665

Analogs

35894666
35894685
35543801
35543803
35555389

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a] (4aS,5R)-3-(4-fluorophenyl)-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)	4.75	12.56	-16.01	1	7	0	81	478.499	5	↓ MOL2 SDF SMILES Flexibase

35894666

Analogs

35894685
35894665
35543801
35543803
35555389

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a] (4aS,5S)-3-(4-fluorophenyl)-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)	4.75	12.28	-14.39	1	7	0	81	478.499	5	↓ MOL2 SDF SMILES Flexibase

35894685

Analogs

35894891
35894665
35894666
35555389

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline- (4aR,5S)-N-[(4-fluorophenyl)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)	4.58	12.98	-13.96	1	7	0	81	460.509	5	↓ MOL2 SDF SMILES Flexibase

35894777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-N-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyra (4aR,5S)-3-(5-chloro-2-methoxy-p…

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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)	5.25	13.24	-13.07	1	8	0	91	524.98	6	↓ MOL2 SDF SMILES Flexibase

35894891

Analogs

35894685
35555389

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-8-nitro-3-(p-tolyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoli (4aR,5S)-N-[(4-fluorophenyl)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)	5.03	13.66	-13.99	1	7	0	81	474.536	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41440
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 = 41440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41440&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": "41440"        

    });
</script>

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