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ZINC Item

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52540269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrofur [(2R,5S)-5-[[(4aR,7aR)-3,4a,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)	0.24	1.23	-42.25	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.49	-97.05	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase

52540270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrofur [(2R,5S)-5-[[(4aS,7aR)-3,4a,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)	0.24	1.12	-40.45	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.15	-97.76	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase

52540271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrofur [(2R,5S)-5-[[(4aR,7aS)-3,4a,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)	0.24	0.99	-40.57	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.12	-97.69	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase

52540272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrofur [(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	0.24	0.79	-41.08	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.14	-96.18	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase

52540333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrof 1-[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	1.22	3.03	-38.15	2	4	1	38	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.31	-92.24	3	4	2	40	256.39	4	↓ MOL2 SDF SMILES Flexibase

52540334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrof 1-[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	1.22	3.13	-37.79	2	4	1	38	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.38	-92.89	3	4	2	40	256.39	4	↓ MOL2 SDF SMILES Flexibase

52540335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrof 1-[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	1.22	2.69	-36.66	2	4	1	38	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.01	-91.93	3	4	2	40	256.39	4	↓ MOL2 SDF SMILES Flexibase

52540336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydrof 1-[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	1.22	2.64	-36.76	2	4	1	38	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.95	-91.89	3	4	2	40	256.39	4	↓ MOL2 SDF SMILES Flexibase

52540337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	1.24	3.89	-37.38	2	4	1	38	269.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.17	-92.04	3	4	2	40	270.417	5	↓ MOL2 SDF SMILES Flexibase

52540338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	1.24	3.98	-37.06	2	4	1	38	269.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.23	-92.54	3	4	2	40	270.417	5	↓ MOL2 SDF SMILES Flexibase

52540339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	1.24	3.54	-35.95	2	4	1	38	269.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.86	-91.66	3	4	2	40	270.417	5	↓ MOL2 SDF SMILES Flexibase

52540340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	1.24	3.49	-36.06	2	4	1	38	269.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.8	-91.66	3	4	2	40	270.417	5	↓ MOL2 SDF SMILES Flexibase

52540341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	1.75	4.64	-38.29	2	4	1	38	283.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.92	-93.72	3	4	2	40	284.444	6	↓ MOL2 SDF SMILES Flexibase

52540342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	1.75	4.72	-37.86	2	4	1	38	283.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.99	-94.3	3	4	2	40	284.444	6	↓ MOL2 SDF SMILES Flexibase

52540343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	1.75	4.29	-36.78	2	4	1	38	283.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.61	-93.36	3	4	2	40	284.444	6	↓ MOL2 SDF SMILES Flexibase

52540344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	1.75	4.24	-36.89	2	4	1	38	283.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.57	-93.34	3	4	2	40	284.444	6	↓ MOL2 SDF SMILES Flexibase

52540345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	1.89	4.4	-36.35	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.68	-91.56	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

52540346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	1.89	4.5	-35.61	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.77	-91.95	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

52540347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	1.89	4.06	-34.94	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.38	-91.3	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

52540348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	1.89	4.02	-34.59	2	4	1	38	283.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.34	-91	3	4	2	40	284.444	5	↓ MOL2 SDF SMILES Flexibase

52540353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	2.40	4.83	-34.79	2	4	1	38	297.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.12	-90.69	3	4	2	40	298.471	5	↓ MOL2 SDF SMILES Flexibase

52540354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	2.40	4.91	-34.45	2	4	1	38	297.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.17	-91.43	3	4	2	40	298.471	5	↓ MOL2 SDF SMILES Flexibase

52540355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	2.40	4.49	-33.45	2	4	1	38	297.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.81	-90.41	3	4	2	40	298.471	5	↓ MOL2 SDF SMILES Flexibase

52540356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	2.40	4.45	-33.41	2	4	1	38	297.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.76	-90.32	3	4	2	40	298.471	5	↓ MOL2 SDF SMILES Flexibase

52540357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5R)-5-[[(4aS,7aS)-3,4a,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)	1.99	5.33	-38.16	2	4	1	38	297.463	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.59	-94.5	3	4	2	40	298.471	6	↓ MOL2 SDF SMILES Flexibase

52540358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5R)-5-[[(4aS,7aS)-3,4a,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)	1.99	5.42	-37.87	2	4	1	38	297.463	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.68	-95.02	3	4	2	40	298.471	6	↓ MOL2 SDF SMILES Flexibase

52540359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2S,5S)-5-[[(4aS,7aS)-3,4a,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)	1.99	4.98	-36.7	2	4	1	38	297.463	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.3	-94.12	3	4	2	40	298.471	6	↓ MOL2 SDF SMILES Flexibase

52540360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]tetrahydro N-[[(2R,5S)-5-[[(4aS,7aS)-3,4a,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)	1.99	4.94	-36.87	2	4	1	38	297.463	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.25	-93.9	3	4	2	40	298.471	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253475
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 = 253475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253475&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": "253475"        

    });
</script>

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