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ZINC Item

Suppliers, Protomers, & Similar Substances

52540215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl- 1-[3-[[(4aS,7aS)-3,4a,5,6,7,7a-h…

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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	3.35	-41.95	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.62	-106.81	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl- 1-[3-[[(4aS,7aR)-3,4a,5,6,7,7a-h…

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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	3.49	-39.29	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.77	-110.33	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]et N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	1.59	4.21	-40.79	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.48	-107.17	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]et N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	1.59	4.35	-38.29	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.64	-110.09	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.09	4.96	-41.61	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.23	-109.13	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	2.09	5.09	-38.93	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.4	-112.17	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	1.89	4.7	-38.76	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7	-106.53	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	1.89	4.88	-36.43	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.15	-109.67	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [3-[[(4aS,7aS)-3,4a,5,6,7,7a-hex…

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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)	0.84	1.48	-47.69	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.75	-112.88	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [3-[[(4aS,7aR)-3,4a,5,6,7,7a-hex…

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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)	0.84	1.62	-44.69	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.91	-116.94	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl]met [4-[[(4aS,7aS)-3,4a,5,6,7,7a-hex…

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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)	1.06	2.33	-45.63	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.6	-97.41	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl]met [4-[[(4aS,7aR)-3,4a,5,6,7,7a-hex…

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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)	1.06	2.52	-44.85	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.6	-95.43	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl]- 1-[4-[[(4aS,7aS)-3,4a,5,6,7,7a-h…

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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)	1.44	4.21	-40.14	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.48	-92.55	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52540362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl]- 1-[4-[[(4aS,7aR)-3,4a,5,6,7,7a-h…

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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)	1.44	4.39	-39.34	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.47	-90.71	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52540363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	1.81	5.05	-39.22	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.32	-92.26	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	1.81	5.22	-38.47	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.28	-90.66	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.31	5.81	-40.08	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.07	-93.8	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	2.31	5.97	-39.29	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.03	-92.11	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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	5.59	-37.4	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.86	-91.05	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-5-methyl-2-furyl] N-[[4-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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	5.76	-36.76	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.86	-89.38	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.34	5.66	-41.62	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.93	-109.64	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	2.34	5.8	-38.97	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.1	-112.09	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[3-[[(4aS,7aS)-3,4a,5,6,7,7a-…

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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)	2.40	5.13	-36.96	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.43	-103.55	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[3-[[(4aS,7aR)-3,4a,5,6,7,7a-…

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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)	2.40	5.3	-34.56	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.59	-106.72	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253437
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 = 253437 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253437&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": "253437"        

    });
</script>

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