ZINC 12

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ZINC Item

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61698003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethanamine (1S)-1-[4-[(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)	1.74	6.52	-48.69	3	3	1	40	295.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.19	-2.95	2	3	0	38	294.826	2	↓ MOL2 SDF SMILES Flexibase

61698004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-phenyl]ethanamine (1R)-1-[4-[(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)	1.74	6.52	-48.37	3	3	1	40	295.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.19	-3.37	2	3	0	38	294.826	2	↓ MOL2 SDF SMILES Flexibase

61698005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-methyl- (1S)-1-[4-[(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)	4.00	8.29	-43.15	2	3	1	29	309.861	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.11	-2.35	1	3	0	24	308.853	3	↓ MOL2 SDF SMILES Flexibase

61698006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-phenyl]-N-methyl- (1R)-1-[4-[(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)	4.00	8.3	-42.82	2	3	1	29	309.861	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.12	-2.98	1	3	0	24	308.853	3	↓ MOL2 SDF SMILES Flexibase

61698007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethanamine (1S)-1-[4-[(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)	1.88	6.6	-48.75	3	3	1	40	340.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.26	-2.81	2	3	0	38	339.277	2	↓ MOL2 SDF SMILES Flexibase

61698008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-bromo-phenyl]ethanamine (1R)-1-[4-[(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)	1.88	6.59	-48.4	3	3	1	40	340.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.26	-3.2	2	3	0	38	339.277	2	↓ MOL2 SDF SMILES Flexibase

61698009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-methyl-e (1S)-1-[4-[(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)	4.13	8.37	-43.09	2	3	1	29	354.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.19	-2.27	1	3	0	24	353.304	3	↓ MOL2 SDF SMILES Flexibase

61698010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-bromo-phenyl]-N-methyl-e (1R)-1-[4-[(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)	4.13	8.37	-42.8	2	3	1	29	354.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.19	-2.89	1	3	0	24	353.304	3	↓ MOL2 SDF SMILES Flexibase

61701829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(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)	3.13	5.68	-3.63	2	3	0	38	246.354	1	↓ MOL2 SDF SMILES Flexibase

61701830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-methyl-aniline 5-[(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)	3.13	5.76	-4.09	2	3	0	38	246.354	1	↓ MOL2 SDF SMILES Flexibase

52841277

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]-5-nitro-aniline 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)	2.64	6.15	-5.34	2	6	0	84	277.324	2	↓ MOL2 SDF SMILES Flexibase

52841278

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]-5-nitro-aniline 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)	2.64	6.6	-5.35	2	6	0	84	277.324	2	↓ MOL2 SDF SMILES Flexibase

52857607

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]-5-chloro-phenyl]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)	3.06	5.85	-46.08	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.2	-2.93	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

52857609

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]-5-chloro-phenyl]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)	3.06	6.42	-46.08	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.22	-1.84	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

52858985

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]-5-chloro-benzenecarbothioamide 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)	3.68	6.94	-8.99	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

52858986

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]-5-chloro-benzenecarbothioamide 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)	3.68	7.05	-8.2	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

52859751

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]-5-chloro-benzonitrile 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)	3.63	8.14	-6.17	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

52859752

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]-5-chloro-benzonitrile 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)	3.63	8.52	-6.04	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

52860188

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]-5-chloro-benzamidine 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)	2.27	5.53	-33.03	4	4	1	64	294.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.51	-4.16	3	4	0	62	293.798	2	↓ MOL2 SDF SMILES Flexibase

52860701

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]-5-chloro-N'-hydroxy-benzamidine 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)	2.19	4.19	-5.6	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

52860702

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]-5-chloro-N'-hydroxy-benzamidine 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)	2.19	4.43	-5.93	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

52905945

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]-6-chloro-benzamidine 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)	2.24	5.07	-29.51	4	4	1	64	294.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.31	-4.71	3	4	0	62	293.798	2	↓ MOL2 SDF SMILES Flexibase

52905947

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]-6-chloro-N'-hydroxy-benzamidine 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)	2.17	3.95	-7.01	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

52905948

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]-6-chloro-N'-hydroxy-benzamidine 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)	2.17	4.39	-6.19	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

52907373

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]-6-chloro-benzenecarbothioamide 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	6.98	-11.22	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

52907375

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]-6-chloro-benzenecarbothioamide 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	7.35	-10.39	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

52908954

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]-6-chloro-benzonitrile 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)	3.61	8.04	-8.59	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

52908956

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]-6-chloro-benzonitrile 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)	3.61	8.42	-8.4	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

62787009

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]-4-chloro-phenyl]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)	3.06	5.88	-48.61	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.2	-4.03	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

62787010

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-chloro-phenyl]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)	3.06	6.42	-48.69	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.22	-2.47	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

62787648

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-chloro-benzoic 2-[(4aS,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)	3.97	8.69	-49.84	0	4	-1	53	294.758	2	↓ MOL2 SDF SMILES Flexibase

62787649

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-chloro-benzoic 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)	3.97	8.78	-42.88	0	4	-1	53	294.758	2	↓ MOL2 SDF SMILES Flexibase

62788412

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-chloro-benzenecarbothioamide 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)	3.68	6.91	-10.1	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

62788413

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-chloro-benzenecarbothioamide 2-[(4aS,8aR)-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)	3.68	7.2	-9.2	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

62788951

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-chloro-benzamidine 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)	2.27	5.53	-35.31	4	4	1	64	294.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.49	-4.69	3	4	0	62	293.798	2	↓ MOL2 SDF SMILES Flexibase

62789515

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-chloro-N'-hydroxy-benzamidine 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)	2.19	4.16	-5.08	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

62789516

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-chloro-N'-hydroxy-benzamidine 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)	2.19	4.45	-5.11	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

62790064

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-chloro-benzonitrile 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)	3.63	8.14	-5.71	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

62790065

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-chloro-benzonitrile 2-[(4aS,8aR)-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)	3.63	8.53	-5.49	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

62793125

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.06	5.79	-49	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.39	-3.12	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

62793126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-phenyl]methanamine [4-[(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)	3.06	6.18	-48.69	3	3	1	40	281.807	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.77	-2.95	2	3	0	38	280.799	2	↓ MOL2 SDF SMILES Flexibase

62793816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzonitrile 4-[(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)	3.63	8.15	-5.26	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

62793817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzonitrile 4-[(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)	3.63	8.54	-5.16	0	3	0	36	276.767	1	↓ MOL2 SDF SMILES Flexibase

62794263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzamidine 4-[(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)	2.27	5.64	-36.44	4	4	1	64	294.806	2	↓ MOL2 SDF SMILES Flexibase

62794670

Analogs

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Popular Name: 4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(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)	2.19	4.43	-7.61	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

62794671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(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)	2.19	4.83	-7.66	3	5	0	71	309.797	2	↓ MOL2 SDF SMILES Flexibase

62795899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzenecarbothioamide 4-[(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)	3.68	6.97	-10.35	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

62795900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzenecarbothioamide 4-[(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)	3.68	7.37	-10.11	2	3	0	38	310.85	2	↓ MOL2 SDF SMILES Flexibase

62796283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzoic 4-[(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)	3.79	8.31	-44.93	0	4	-1	53	294.758	2	↓ MOL2 SDF SMILES Flexibase

62796284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-chloro-benzoic 4-[(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)	3.79	8.71	-44.57	0	4	-1	53	294.758	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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