ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52882221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenyl-propan-1-one (2R)-1-[(4aS,8aS)-2,3,4a,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)	2.34	4.82	-7.05	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.1	-46.03	3	4	1	57	289.399	2	↓ MOL2 SDF SMILES Flexibase

52882222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenyl-propan-1-one (2S)-1-[(4aS,8aS)-2,3,4a,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)	2.34	4.92	-5.97	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5	-46.82	3	4	1	57	289.399	2	↓ MOL2 SDF SMILES Flexibase

52882223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenyl-propan-1-one (2R)-1-[(4aS,8aR)-2,3,4a,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)	2.34	5.03	-7.94	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.29	-46.63	3	4	1	57	289.399	2	↓ MOL2 SDF SMILES Flexibase

52882224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenyl-propan-1-one (2S)-1-[(4aS,8aR)-2,3,4a,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)	2.34	5.1	-6.41	2	4	0	56	288.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.3	-46.8	3	4	1	57	289.399	2	↓ MOL2 SDF SMILES Flexibase

52923142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-aminophenyl)ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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	5.33	-9.08	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

52923144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-aminophenyl)ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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	5.56	-9.88	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

52923146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-aminophenyl)ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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	5.59	-9.92	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

52923148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-aminophenyl)ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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	5.31	-9.05	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

41194744

Analogs

41194747
41194750
41194752
37815367
37815368

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-phenyl-ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.70	7.46	-8.23	0	3	0	30	259.349	2	↓ MOL2 SDF SMILES Flexibase

41194747

Analogs

41194750
41194752
37815367
37815368
37815369

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-phenyl-ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.70	7.69	-9.09	0	3	0	30	259.349	2	↓ MOL2 SDF SMILES Flexibase

41194750

Analogs

41194752
37815367
37815368
37815369
37815370

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-phenyl-ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.70	7.72	-9.09	0	3	0	30	259.349	2	↓ MOL2 SDF SMILES Flexibase

41194752

Analogs

37815367
37815368
37815369
37815370
41194744

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-phenyl-ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.70	7.44	-8.27	0	3	0	30	259.349	2	↓ MOL2 SDF SMILES Flexibase

41194755

Analogs

41194758
41194761
41194763

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-fluorophenyl)ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.87	7.53	-9.26	0	3	0	30	277.339	2	↓ MOL2 SDF SMILES Flexibase

41194758

Analogs

41194755

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-fluorophenyl)ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.87	7.76	-10.02	0	3	0	30	277.339	2	↓ MOL2 SDF SMILES Flexibase

41194761

Analogs

41194755

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-fluorophenyl)ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.87	7.79	-10.03	0	3	0	30	277.339	2	↓ MOL2 SDF SMILES Flexibase

41194763

Analogs

41194755

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-fluorophenyl)ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.87	7.51	-9.27	0	3	0	30	277.339	2	↓ MOL2 SDF SMILES Flexibase

41194765

Analogs

41194768
41194771
41194774

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.76	6.76	-9.9	0	4	0	39	289.375	3	↓ MOL2 SDF SMILES Flexibase

41194768

Analogs

41194771
41194774
41194765

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.76	6.99	-10.77	0	4	0	39	289.375	3	↓ MOL2 SDF SMILES Flexibase

41194771

Analogs

41194765
41194768

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.76	7.02	-10.74	0	4	0	39	289.375	3	↓ MOL2 SDF SMILES Flexibase

41194774

Analogs

41194765
41194768

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.76	6.74	-9.95	0	4	0	39	289.375	3	↓ MOL2 SDF SMILES Flexibase

41194843

Analogs

41194846
41194849
41194852

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.35	6.66	-12.6	0	5	0	48	319.401	4	↓ MOL2 SDF SMILES Flexibase

41194846

Analogs

41194849
41194843

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.35	6.89	-13.46	0	5	0	48	319.401	4	↓ MOL2 SDF SMILES Flexibase

41194849

Analogs

41194852
41194843
41194846

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	2.35	6.92	-13.47	0	5	0	48	319.401	4	↓ MOL2 SDF SMILES Flexibase

41194852

Analogs

41194843
41194849

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	2.35	6.64	-12.56	0	5	0	48	319.401	4	↓ MOL2 SDF SMILES Flexibase

37815367

Analogs

41194744
41194747
41194750
41194752

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-aminophenyl)ethanone 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	1.78	5.34	-8.93	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

37815368

Analogs

41194744
41194747
41194750
41194752

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-aminophenyl)ethanone 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	1.78	5.57	-9.78	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

37815369

Analogs

41194744
41194747
41194750
41194752

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-aminophenyl)ethanone 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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)	1.78	5.6	-9.74	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

37815370

Analogs

41194744
41194747
41194750
41194752

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(4-aminophenyl)ethanone 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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)	1.78	5.32	-8.94	2	4	0	56	274.364	2	↓ MOL2 SDF SMILES Flexibase

37832110

Analogs

41194744
35734815
35734814
35734813
35734812

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloro-2-phenyl-ethanone (2S)-1-[(4aS,8aS)-2,3,4a,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)	3.08	7.76	-8.45	0	3	0	30	293.794	2	↓ MOL2 SDF SMILES Flexibase

37832111

Analogs

41194744
35734815
35734814
35734813
35734812

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloro-2-phenyl-ethanone (2R)-1-[(4aS,8aS)-2,3,4a,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)	3.08	7.85	-7.64	0	3	0	30	293.794	2	↓ MOL2 SDF SMILES Flexibase

37832112

Analogs

41194744
35734815
35734814
35734813
35734812

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloro-2-phenyl-ethanone (2S)-1-[(4aS,8aR)-2,3,4a,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)	3.08	8.08	-7.82	0	3	0	30	293.794	2	↓ MOL2 SDF SMILES Flexibase

37832113

Analogs

41194744
35734815
35734814
35734813
35734812

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloro-2-phenyl-ethanone (2R)-1-[(4aS,8aR)-2,3,4a,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)	3.08	8.07	-8.34	0	3	0	30	293.794	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30517
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 = 30517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30517&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": "30517"        

    });
</script>

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