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ZINC Item

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61701004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(4-methyl-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(4-methyl-3-nitro-phen…

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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)	3.34	8.31	-45.49	2	5	1	62	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.89	-6.41	1	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

61701005

Analogs

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Popular Name: (1S,8R)-N-(4-methyl-3-nitro-phenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(4-methyl-3-nitro-phen…

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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)	3.34	8.03	-44.61	2	5	1	62	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.52	-6.8	1	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

61701729

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzene-1,3-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.62	-35.53	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	3.2	-2.96	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase

61701730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzene-1,3-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.34	-35.03	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	2.83	-3.02	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase

52841088

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-nitro-benzene-1,2-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.37	5.84	-48.21	4	6	1	88	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.43	-7.7	3	6	0	87	262.313	3	↓ MOL2 SDF SMILES Flexibase

52841090

Analogs

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Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-nitro-benzene-1,2-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.37	5.55	-47.88	4	6	1	88	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.04	-7.64	3	6	0	87	262.313	3	↓ MOL2 SDF SMILES Flexibase

52858020

Analogs

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Popular Name: 5-chloro-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 5-chloro-2-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.36	7.89	-42.28	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.46	-4.42	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

52858022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 5-chloro-2-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.36	7.6	-40.67	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.09	-5.16	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

52858826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 5-chloro-2-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.41	6.74	-47.15	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.31	-9.99	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

52858827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 5-chloro-2-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.41	6.44	-46.6	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	3.93	-10.87	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

52904459

Analogs

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Popular Name: 2-chloro-6-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 2-chloro-6-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.34	7.79	-43.81	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.37	-6.28	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

52904461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 2-chloro-6-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.34	7.5	-42.05	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	4.99	-7.1	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

52906734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 2-chloro-6-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.38	6.65	-46.63	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	4.23	-10.36	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

52906735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 2-chloro-6-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.38	6.34	-46.66	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	3.83	-11.57	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

62787455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 4-chloro-2-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.70	8.26	-61.73	2	4	0	57	280.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.83	-44.39	1	4	-1	55	279.747	3	↓ MOL2 SDF SMILES Flexibase

62787456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 4-chloro-2-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.70	8.02	-56.32	2	4	0	57	280.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.5	-44.08	1	4	-1	55	279.747	3	↓ MOL2 SDF SMILES Flexibase

62788315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 4-chloro-2-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.41	6.73	-43.44	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.3	-9.32	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

62788316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 4-chloro-2-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.41	6.43	-44.2	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	3.92	-9.41	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

62791112

Analogs

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Popular Name: 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.36	7.96	-43.81	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.54	-4.95	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

62791113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzonitrile 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.36	7.68	-42.71	2	3	1	40	262.764	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.17	-5.26	1	3	0	39	261.756	2	↓ MOL2 SDF SMILES Flexibase

62795665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.41	6.79	-47.31	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.36	-10.17	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

62795666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenecarbothioamide 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.41	6.5	-46.42	4	3	1	42	296.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	3.99	-10.25	3	3	0	41	295.839	3	↓ MOL2 SDF SMILES Flexibase

62795862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 3-chloro-4-[[(1R,8R)-2,3,5,6,7,8…

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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)	3.52	8.13	-75.2	2	4	0	57	280.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.7	-46.89	1	4	-1	55	279.747	3	↓ MOL2 SDF SMILES Flexibase

62795863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 3-chloro-4-[[(1S,8R)-2,3,5,6,7,8…

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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)	3.52	7.84	-74	2	4	0	57	280.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.33	-46.85	1	4	-1	55	279.747	3	↓ MOL2 SDF SMILES Flexibase

63005647

Analogs

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Popular Name: 3,5-difluoro-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 3,5-difluoro-4-[[(1R,8R)-2,3,5,6…

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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)	3.10	7.54	-66.5	2	4	0	57	282.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.12	-42.14	1	4	-1	55	281.282	3	↓ MOL2 SDF SMILES Flexibase

63005648

Analogs

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Popular Name: 3,5-difluoro-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 3,5-difluoro-4-[[(1S,8R)-2,3,5,6…

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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)	3.10	7.21	-66.49	2	4	0	57	282.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.7	-42.06	1	4	-1	55	281.282	3	↓ MOL2 SDF SMILES Flexibase

69514163

Analogs

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Popular Name: 4-amino-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 4-amino-2-[[(1R,8R)-2,3,5,6,7,8-…

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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)	2.10	5.93	-62.27	4	5	0	83	261.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.42	-51.94	3	5	-1	81	260.317	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	4.03	-35.52	5	5	1	80	262.333	3	↓ MOL2 SDF SMILES Flexibase

69514165

Analogs

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Popular Name: 4-amino-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzoic 4-amino-2-[[(1S,8R)-2,3,5,6,7,8-…

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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)	2.10	5.37	-63.94	4	5	0	83	261.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	2.85	-52.56	3	5	-1	81	260.317	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	3.38	-36.62	5	5	1	80	262.333	3	↓ MOL2 SDF SMILES Flexibase

49564588

Analogs

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Popular Name: 4-bromo-N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,2-diamine 4-bromo-N1-[(1R,8R)-2,3,5,6,7,8-…

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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)	3.22	5.75	-38.42	4	3	1	42	297.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	3.34	-2.95	3	3	0	41	296.212	2	↓ MOL2 SDF SMILES Flexibase

49564589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,2-diamine 4-bromo-N1-[(1S,8R)-2,3,5,6,7,8-…

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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)	3.22	5.46	-37.99	4	3	1	42	297.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	2.95	-2.87	3	3	0	41	296.212	2	↓ MOL2 SDF SMILES Flexibase

49564590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,2-diamine 4-fluoro-N1-[(1R,8R)-2,3,5,6,7,8…

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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)	2.58	5.19	-39.42	4	3	1	42	236.314	2	↓ MOL2 SDF SMILES Flexibase

49564591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,2-diamine 4-fluoro-N1-[(1S,8R)-2,3,5,6,7,8…

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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)	2.58	4.9	-39.02	4	3	1	42	236.314	2	↓ MOL2 SDF SMILES Flexibase

49564598

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,4-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.08	4.84	-35.09	4	3	1	42	218.324	2	↓ MOL2 SDF SMILES Flexibase

49564599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,4-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.08	4.55	-34.62	4	3	1	42	218.324	2	↓ MOL2 SDF SMILES Flexibase

49564600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,4-diamine 2-fluoro-N1-[(1R,8R)-2,3,5,6,7,8…

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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	4.93	-36.84	4	3	1	42	236.314	2	↓ MOL2 SDF SMILES Flexibase

49564601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,4-diamine 2-fluoro-N1-[(1S,8R)-2,3,5,6,7,8…

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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	4.64	-35.64	4	3	1	42	236.314	2	↓ MOL2 SDF SMILES Flexibase

49564602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,3-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.05	4.84	-35.72	4	3	1	42	218.324	2	↓ MOL2 SDF SMILES Flexibase

49564603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzene-1,3-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.05	4.56	-35.23	4	3	1	42	218.324	2	↓ MOL2 SDF SMILES Flexibase

49564604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenesulfonamide 3-amino-4-[[(1R,8R)-2,3,5,6,7,8-…

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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)	1.11	0.09	-47.31	6	6	1	103	297.404	3	↓ MOL2 SDF SMILES Flexibase

49564605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzenesulfonamide 3-amino-4-[[(1S,8R)-2,3,5,6,7,8-…

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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)	1.11	-0.2	-46.79	6	6	1	103	297.404	3	↓ MOL2 SDF SMILES Flexibase

49564606

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzene-1,4-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.45	5.62	-35.51	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564607

Analogs

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Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzene-1,4-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.45	5.34	-35.04	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564608

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzene-1,2-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.8	-35.98	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564609

Analogs

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Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzene-1,2-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.51	-35.54	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564624

Analogs

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Popular Name: N4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzene-1,4-diamine N4-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.61	-35.06	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564625

Analogs

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Popular Name: N4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzene-1,4-diamine N4-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	2.86	5.32	-34.57	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564626

Analogs

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Popular Name: N1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methylsulfonyl-benzene-1,2-diamine N1-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.28	2.67	-47.18	4	5	1	77	296.416	3	↓ MOL2 SDF SMILES Flexibase

49564627

Analogs

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Popular Name: N1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methylsulfonyl-benzene-1,2-diamine N1-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.28	2.38	-46.77	4	5	1	77	296.416	3	↓ MOL2 SDF SMILES Flexibase

49564628

Analogs

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Popular Name: 3-amino-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzamide 3-amino-4-[[(1R,8R)-2,3,5,6,7,8-…

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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)	1.23	1.92	-47.04	6	5	1	86	261.349	3	↓ MOL2 SDF SMILES Flexibase

49564629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]benzamide 3-amino-4-[[(1S,8R)-2,3,5,6,7,8-…

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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)	1.23	1.64	-46.42	6	5	1	86	261.349	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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