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ZINC Item

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52540167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl- 1-[2-[[(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	3.43	-42.21	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.69	-106.33	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl- 1-[2-[[(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	3.17	-41.39	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.28	-104.72	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]et N-[[2-[[(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	4.3	-41.06	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.57	-106.59	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]et N-[[2-[[(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	4.04	-40.25	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.15	-104.85	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[2-[[(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	5.05	-41.87	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.31	-108.5	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[2-[[(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	4.8	-41.06	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.9	-106.61	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[2-[[(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	4.83	-39.21	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.08	-106.1	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[2-[[(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	4.55	-38.54	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.65	-104.17	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]-2 N-[[2-[[(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	5.25	-37.69	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.52	-103.61	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]-2 N-[[2-[[(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	4.97	-36.72	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.06	-101.33	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]-2 N-[[2-[[(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	5.74	-41.93	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.01	-108.98	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]-2 N-[[2-[[(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	5.49	-40.98	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.58	-107.04	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]- 1-[5-[[(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	4.28	-40.46	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.54	-91.44	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52540182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]- 1-[5-[[(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	4.32	-40.85	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.44	-92.62	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52540183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.13	-39.63	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.4	-91.17	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.19	-39.97	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.29	-92.44	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.88	-40.4	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.15	-92.74	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.93	-40.76	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.04	-94.04	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.66	-37.99	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.92	-90.48	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl] N-[[5-[[(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	5.71	-38.3	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.82	-91.69	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl- 1-[5-[[(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)	1.52	3.63	-40.15	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.88	-89.97	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl- 1-[5-[[(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)	1.52	3.66	-39.69	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.77	-91.12	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]et N-[[5-[[(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)	1.90	4.49	-39.28	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.74	-89.9	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]et N-[[5-[[(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)	1.90	4.52	-38.86	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.64	-91.02	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[5-[[(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	5.23	-40.1	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.5	-91.39	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[5-[[(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	5.27	-39.67	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.38	-92.54	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[5-[[(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)	2.20	5	-37.51	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.25	-88.97	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]pr N-[[5-[[(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)	2.20	5.05	-37.08	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.15	-90.11	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[5-[[(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)	2.71	5.43	-35.8	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	7.69	-87.62	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[5-[[(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)	2.71	5.47	-35.47	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	7.59	-88.79	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52540203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[5-[[(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)	2.65	5.92	-40.16	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.18	-91.98	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]-2 N-[[5-[[(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)	2.65	5.97	-39.71	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.07	-92.99	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52540209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [5-[[(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)	1.15	1.74	-45.72	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	4.01	-95.04	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [5-[[(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)	1.15	1.79	-45.21	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	3.9	-96.11	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]met [5-[[(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	2.4	-45.79	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	1.99	-4.49	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.67	-96.26	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]met [5-[[(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	2.45	-46.19	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	2.03	-4.35	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.56	-97.48	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [2-[[(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	1.56	-47.75	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.12	-4.29	2	4	0	52	236.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.82	-112.23	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [2-[[(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	1.3	-47.03	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	0.87	-4.2	2	4	0	52	236.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.4	-110.81	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]met [5-[[(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)	1.53	2.36	-45.95	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.64	-95.15	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]met [5-[[(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)	1.53	2.41	-45.44	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.51	-96.19	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52540277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [5-[[(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	1.58	-45.59	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.18	-4.69	2	4	0	52	236.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.84	-94.62	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [5-[[(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	1.63	-45.47	3	4	1	53	237.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.22	-4.46	2	4	0	52	236.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.73	-95.54	4	4	2	54	238.331	3	↓ MOL2 SDF SMILES Flexibase

52540279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl- 1-[5-[[(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	3.45	-40.14	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.71	-92.12	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl- 1-[5-[[(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	3.5	-40.46	2	4	1	42	251.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.59	-93.29	3	4	2	43	252.358	4	↓ MOL2 SDF SMILES Flexibase

52540281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]et N-[[5-[[(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	4.31	-39.37	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.57	-91.94	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]et N-[[5-[[(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	4.36	-39.74	2	4	1	42	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.46	-93.1	3	4	2	43	266.385	5	↓ MOL2 SDF SMILES Flexibase

52540283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[5-[[(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	5.06	-40.22	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.32	-93.58	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[5-[[(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	5.12	-40.58	2	4	1	42	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.2	-94.81	3	4	2	43	280.412	6	↓ MOL2 SDF SMILES Flexibase

52540285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[5-[[(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	4.85	-37.9	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.1	-91.42	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52540286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]pr N-[[5-[[(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	4.9	-38.23	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.99	-92.53	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253407
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 = 253407 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253407&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": "253407"        

    });
</script>

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