ZINC 12

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)	0.65	5.26	-44.4	3	4	1	53	282.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	4.91	-5.25	2	4	0	51	281.425	2	↓ MOL2 SDF SMILES Flexibase

54898362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]etha (1R)-1-[2-[(4aS,8aR)-2,3,4a,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)	0.65	4.97	-44.88	3	4	1	53	282.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	4.62	-5.74	2	4	0	51	281.425	2	↓ MOL2 SDF SMILES Flexibase

54898364

Analogs

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

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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	4.11	-45.8	3	4	1	53	254.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.7	-5.15	2	4	0	51	253.371	2	↓ MOL2 SDF SMILES Flexibase

54898367

Analogs

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

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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	3.79	-46.19	3	4	1	53	254.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.38	-5.54	2	4	0	51	253.371	2	↓ MOL2 SDF SMILES Flexibase

54898378

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethanamine (1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	0.43	4.77	-44.59	3	4	1	53	268.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	4.45	-5.06	2	4	0	51	267.398	2	↓ MOL2 SDF SMILES Flexibase

54898381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethanamine (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	0.43	4.77	-44.54	3	4	1	53	268.406	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	4.44	-4.65	2	4	0	51	267.398	2	↓ MOL2 SDF SMILES Flexibase

54909094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]-N-m (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.91	6.97	-39.06	2	4	1	42	296.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.68	-5.26	1	4	0	37	295.452	3	↓ MOL2 SDF SMILES Flexibase

54909095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]-N-m (1R)-1-[2-[(4aS,8aR)-2,3,4a,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)	2.91	6.69	-39.59	2	4	1	42	296.46	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.39	-5.74	1	4	0	37	295.452	3	↓ MOL2 SDF SMILES Flexibase

54909096

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]-N-e (1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.28	7.8	-37.62	2	4	1	42	310.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.62	-5.04	1	4	0	37	309.479	4	↓ MOL2 SDF SMILES Flexibase

54909097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]-N-e (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.28	7.82	-37.51	2	4	1	42	310.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.61	-4.38	1	4	0	37	309.479	4	↓ MOL2 SDF SMILES Flexibase

54909098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-methyl-methanami 1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8…

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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)	2.12	5.98	-40.32	2	4	1	42	268.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.53	-4.69	1	4	0	37	267.398	3	↓ MOL2 SDF SMILES Flexibase

54909099

Analogs

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Popular Name: 1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-methyl-methanami 1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8…

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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)	2.12	5.66	-40.63	2	4	1	42	268.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4.22	-5.14	1	4	0	37	267.398	3	↓ MOL2 SDF SMILES Flexibase

54909100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(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)	2.50	6.84	-39.4	2	4	1	42	282.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.47	-4.5	1	4	0	37	281.425	4	↓ MOL2 SDF SMILES Flexibase

54909101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(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)	2.50	6.52	-39.73	2	4	1	42	282.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.15	-4.94	1	4	0	37	281.425	4	↓ MOL2 SDF SMILES Flexibase

54909102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]propan-1-am N-[[2-[(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)	3.00	7.59	-40.22	2	4	1	42	296.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.23	-4.33	1	4	0	37	295.452	5	↓ MOL2 SDF SMILES Flexibase

54909103

Analogs

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Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]propan-1-am N-[[2-[(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)	3.00	7.27	-40.5	2	4	1	42	296.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.91	-4.81	1	4	0	37	295.452	5	↓ MOL2 SDF SMILES Flexibase

54909104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]propan-2-am N-[[2-[(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)	2.80	7.37	-37.83	2	4	1	42	296.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.16	-4.38	1	4	0	37	295.452	4	↓ MOL2 SDF SMILES Flexibase

54909105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]propan-2-am N-[[2-[(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)	2.80	7.05	-38.08	2	4	1	42	296.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	5.85	-4.75	1	4	0	37	295.452	4	↓ MOL2 SDF SMILES Flexibase

54909109

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methyl-p N-[[2-[(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)	3.31	7.8	-35.93	2	4	1	42	310.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.54	-4.2	1	4	0	37	309.479	4	↓ MOL2 SDF SMILES Flexibase

54909110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methyl-p N-[[2-[(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)	3.31	7.48	-36.2	2	4	1	42	310.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.23	-4.64	1	4	0	37	309.479	4	↓ MOL2 SDF SMILES Flexibase

54909112

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methyl-p N-[[2-[(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)	3.25	8.28	-40.16	2	4	1	42	310.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.06	-4.21	1	4	0	37	309.479	5	↓ MOL2 SDF SMILES Flexibase

54909113

Analogs

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Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methyl-p N-[[2-[(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)	3.25	7.97	-40.49	2	4	1	42	310.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.74	-4.64	1	4	0	37	309.479	5	↓ MOL2 SDF SMILES Flexibase

54909115

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methoxy- N-[[2-[(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)	2.11	5.97	-39.91	2	5	1	51	312.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.62	-5.61	1	5	0	47	311.451	6	↓ MOL2 SDF SMILES Flexibase

54909117

Analogs

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Popular Name: N-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]methyl]-2-methoxy- N-[[2-[(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)	2.11	5.66	-40.18	2	5	1	51	312.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.3	-6.03	1	5	0	47	311.451	6	↓ MOL2 SDF SMILES Flexibase

54909120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-methyl-etha (1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.68	6.52	-39.2	2	4	1	42	282.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.24	-4.04	1	4	0	37	281.425	3	↓ MOL2 SDF SMILES Flexibase

54909122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-methyl-etha (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.68	6.52	-39.21	2	4	1	42	282.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.26	-4.83	1	4	0	37	281.425	3	↓ MOL2 SDF SMILES Flexibase

54909124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-ethyl-ethan (1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.06	7.36	-37.81	2	4	1	42	296.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.19	-4.6	1	4	0	37	295.452	4	↓ MOL2 SDF SMILES Flexibase

54909125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]-N-ethyl-ethan (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.06	7.36	-37.75	2	4	1	42	296.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.16	-3.82	1	4	0	37	295.452	4	↓ MOL2 SDF SMILES Flexibase

54909126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethyl]propa N-[(1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.56	8.12	-38.52	2	4	1	42	310.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.95	-4.49	1	4	0	37	309.479	5	↓ MOL2 SDF SMILES Flexibase

54909127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethyl]propa N-[(1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	3.56	8.12	-38.44	2	4	1	42	310.487	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.91	-3.73	1	4	0	37	309.479	5	↓ MOL2 SDF SMILES Flexibase

54910070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazole-5-carboxylic 2-[(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)	2.14	6.68	-49.78	0	5	-1	65	267.33	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	6.24	-35.26	1	5	0	67	268.338	2	↓ MOL2 SDF SMILES Flexibase

54910071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazole-5-carboxylic 2-[(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)	2.14	6.35	-49.73	0	5	-1	65	267.33	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	6.78	-38.76	1	5	0	67	268.338	2	↓ MOL2 SDF SMILES Flexibase

54928254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]etha (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.35	4.64	-5.83	1	4	0	46	282.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	4.21	-24.93	2	4	1	47	283.417	2	↓ MOL2 SDF SMILES Flexibase

54928255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazol-5-yl]etha (1R)-1-[2-[(4aS,8aR)-2,3,4a,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)	2.35	4.35	-6.33	1	4	0	46	282.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	4.75	-25.13	2	4	1	47	283.417	2	↓ MOL2 SDF SMILES Flexibase

54928256

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.90	3.37	-7.16	1	4	0	46	254.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	2.96	-27.49	2	4	1	47	255.363	2	↓ MOL2 SDF SMILES Flexibase

54928257

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.90	3.05	-7.63	1	4	0	46	254.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	3.51	-27.4	2	4	1	47	255.363	2	↓ MOL2 SDF SMILES Flexibase

54928262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethanol (1S)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.13	4.16	-6.81	1	4	0	46	268.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	3.77	-28.17	2	4	1	47	269.39	2	↓ MOL2 SDF SMILES Flexibase

54928263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]thiazol-5-yl]ethanol (1R)-1-[2-[(4aS,8aS)-2,3,4a,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)	2.13	4.15	-6.83	1	4	0	46	268.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	3.74	-28.14	2	4	1	47	269.39	2	↓ MOL2 SDF SMILES Flexibase

54966952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(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)	2.58	6.34	-8.97	0	4	0	42	266.366	2	↓ MOL2 SDF SMILES Flexibase

54966953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(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)	2.58	6.03	-9	0	4	0	42	266.366	2	↓ MOL2 SDF SMILES Flexibase

54967794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(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)	3.15	7.06	-8.42	0	4	0	42	280.393	3	↓ MOL2 SDF SMILES Flexibase

54967795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(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)	3.15	6.76	-8.46	0	4	0	42	280.393	3	↓ MOL2 SDF SMILES Flexibase

54967796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(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)	3.65	7.84	-8.12	0	4	0	42	294.42	4	↓ MOL2 SDF SMILES Flexibase

54967797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(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)	3.65	7.54	-8.12	0	4	0	42	294.42	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157611
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 = 157611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=157611&filter.purchasability=annotated

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<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": "157611"        

    });
</script>

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