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ZINC Item

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70330787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-fluoro-phenol 4-[[(5R)-8-bromo-2,3,4,5-tetrahy…

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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)	4.45	6.14	-5.63	2	3	0	41	352.203	2	↓ MOL2 SDF SMILES Flexibase

70330789

Analogs

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Popular Name: 4-[[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-fluoro-phenol 4-[[(5S)-8-bromo-2,3,4,5-tetrahy…

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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)	4.45	5.75	-8.38	2	3	0	41	352.203	2	↓ MOL2 SDF SMILES Flexibase

70330993

Analogs

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Popular Name: 2-fluoro-4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]phenol 2-fluoro-4-[[(5S)-9-methyl-2,3,4…

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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)	4.06	6.27	-6.38	2	3	0	41	287.334	2	↓ MOL2 SDF SMILES Flexibase

70330995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-[[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]phenol 2-fluoro-4-[[(5R)-9-methyl-2,3,4…

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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)	4.06	5.84	-6.45	2	3	0	41	287.334	2	↓ MOL2 SDF SMILES Flexibase

37184780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-(5-chloro-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(5-chloro-2-methy…

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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)	5.63	10.24	-3.01	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37184781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(5-chloro-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(5-chloro-2-methy…

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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)	5.63	9.85	-5.03	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37184782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(5-chloro-2-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(5-chloro-2-methyl-phenyl…

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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)	5.24	10.38	-3.18	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37184783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(5-chloro-2-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(5-chloro-2-methyl-phenyl…

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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)	5.24	9.93	-5.29	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37185245

Analogs

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Popular Name: (5R)-8-bromo-N-(3-ethynylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(3-ethynylphenyl)…

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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)	4.31	10.13	-5.81	1	2	0	21	342.236	2	↓ MOL2 SDF SMILES Flexibase

37185246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(3-ethynylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(3-ethynylphenyl)…

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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)	4.31	9.73	-5.46	1	2	0	21	342.236	2	↓ MOL2 SDF SMILES Flexibase

37185247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(3-ethynylphenyl)-9-methy…

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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)	3.93	10.26	-5.67	1	2	0	21	277.367	2	↓ MOL2 SDF SMILES Flexibase

37185248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(3-ethynylphenyl)-9-methy…

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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)	3.93	9.82	-5.79	1	2	0	21	277.367	2	↓ MOL2 SDF SMILES Flexibase

37185433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-(m-tolyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(m-tolyl)-2,3,4,5…

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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)	5.00	9.6	-3.38	1	2	0	21	332.241	2	↓ MOL2 SDF SMILES Flexibase

37185434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(m-tolyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(m-tolyl)-2,3,4,5…

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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)	5.00	9.21	-4.09	1	2	0	21	332.241	2	↓ MOL2 SDF SMILES Flexibase

37185435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-(m-tolyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-(m-tolyl)-2,3,4,…

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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)	4.61	9.74	-3.54	1	2	0	21	267.372	2	↓ MOL2 SDF SMILES Flexibase

37185436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-(m-tolyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-(m-tolyl)-2,3,4,…

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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)	4.61	9.33	-4.6	1	2	0	21	267.372	2	↓ MOL2 SDF SMILES Flexibase

37186148

Analogs

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Popular Name: (5R)-8-bromo-N-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-phenyl-2,3,4,5-te…

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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)	4.57	8.94	-3.3	1	2	0	21	318.214	2	↓ MOL2 SDF SMILES Flexibase

37186149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-phenyl-2,3,4,5-te…

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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)	4.57	8.55	-4.04	1	2	0	21	318.214	2	↓ MOL2 SDF SMILES Flexibase

37186150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-phenyl-2,3,4,5-t…

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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)	4.19	9.07	-3.39	1	2	0	21	253.345	2	↓ MOL2 SDF SMILES Flexibase

37186151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-phenyl-2,3,4,5-t…

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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)	4.19	8.63	-4.49	1	2	0	21	253.345	2	↓ MOL2 SDF SMILES Flexibase

37188207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-(2,5-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2,5-dichlorophen…

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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)	5.86	10.03	-3.46	1	2	0	21	387.104	2	↓ MOL2 SDF SMILES Flexibase

37188208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(2,5-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2,5-dichlorophen…

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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)	5.86	9.64	-3.26	1	2	0	21	387.104	2	↓ MOL2 SDF SMILES Flexibase

37188209

Analogs

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Popular Name: (5S)-N-(2,5-dichlorophenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(2,5-dichlorophenyl)-9-me…

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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)	5.47	10.16	-3.3	1	2	0	21	322.235	2	↓ MOL2 SDF SMILES Flexibase

37188210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(2,5-dichlorophenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(2,5-dichlorophenyl)-9-me…

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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)	5.47	9.73	-3.55	1	2	0	21	322.235	2	↓ MOL2 SDF SMILES Flexibase

37188393

Analogs

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Popular Name: (5R)-8-bromo-N-(3-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(3-methylsulfanyl…

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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)	4.98	9.96	-4.97	1	2	0	21	364.308	3	↓ MOL2 SDF SMILES Flexibase

37188394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(3-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(3-methylsulfanyl…

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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)	4.98	9.57	-4.55	1	2	0	21	364.308	3	↓ MOL2 SDF SMILES Flexibase

37188395

Analogs

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Popular Name: (5S)-9-methyl-N-(3-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-(3-methylsulfany…

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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)	4.60	10.09	-4.94	1	2	0	21	299.439	3	↓ MOL2 SDF SMILES Flexibase

37188396

Analogs

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Popular Name: (5R)-9-methyl-N-(3-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-(3-methylsulfany…

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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)	4.60	9.65	-4.95	1	2	0	21	299.439	3	↓ MOL2 SDF SMILES Flexibase

37188571

Analogs

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Popular Name: (5R)-8-bromo-N-(3-chloro-4-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(3-chloro-4-methy…

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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)	5.63	10.04	-3.06	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37188572

Analogs

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Popular Name: (5S)-8-bromo-N-(3-chloro-4-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(3-chloro-4-methy…

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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)	5.63	9.63	-5.21	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37188573

Analogs

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Popular Name: (5S)-N-(3-chloro-4-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(3-chloro-4-methyl-phenyl…

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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)	5.24	10.17	-3.81	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37188574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(3-chloro-4-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(3-chloro-4-methyl-phenyl…

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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)	5.24	9.74	-3.98	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37189056

Analogs

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Popular Name: (5R)-8-bromo-N-(2-bromo-4-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2-bromo-4-methyl…

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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)	5.76	10.32	-4.57	1	2	0	21	411.137	2	↓ MOL2 SDF SMILES Flexibase

37189057

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Popular Name: (5S)-8-bromo-N-(2-bromo-4-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2-bromo-4-methyl…

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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)	5.76	9.92	-3.02	1	2	0	21	411.137	2	↓ MOL2 SDF SMILES Flexibase

37189058

Analogs

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Popular Name: (5R)-N-(2-bromo-4-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(2-bromo-4-methyl-phenyl)…

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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)	5.37	10.45	-4.48	1	2	0	21	346.268	2	↓ MOL2 SDF SMILES Flexibase

37189059

Analogs

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Popular Name: (5S)-N-(2-bromo-4-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(2-bromo-4-methyl-phenyl)…

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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)	5.37	10.04	-3.56	1	2	0	21	346.268	2	↓ MOL2 SDF SMILES Flexibase

37189264

Analogs

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Popular Name: (5R)-8-bromo-N-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2-methoxyphenyl)…

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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)	4.58	8.35	-5.14	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

37189265

Analogs

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Popular Name: (5S)-8-bromo-N-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2-methoxyphenyl)…

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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)	4.58	7.96	-4.26	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

37189266

Analogs

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Popular Name: (5S)-N-(2-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(2-methoxyphenyl)-9-methy…

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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)	4.20	8.48	-5.27	1	3	0	30	283.371	3	↓ MOL2 SDF SMILES Flexibase

37189267

Analogs

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Popular Name: (5R)-N-(2-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(2-methoxyphenyl)-9-methy…

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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)	4.20	8.04	-5.03	1	3	0	30	283.371	3	↓ MOL2 SDF SMILES Flexibase

37196729

Analogs

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Popular Name: (5R)-8-bromo-N-(3-chloro-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(3-chloro-2-methy…

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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)	5.60	10.15	-3.97	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37196730

Analogs

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Popular Name: (5S)-8-bromo-N-(3-chloro-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(3-chloro-2-methy…

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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)	5.60	9.77	-3.84	1	2	0	21	366.686	2	↓ MOL2 SDF SMILES Flexibase

37196731

Analogs

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Popular Name: (5S)-N-(3-chloro-2-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(3-chloro-2-methyl-phenyl…

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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)	5.22	10.29	-3.73	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37196732

Analogs

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Popular Name: (5R)-N-(3-chloro-2-methyl-phenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(3-chloro-2-methyl-phenyl…

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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)	5.22	9.85	-4.08	1	2	0	21	301.817	2	↓ MOL2 SDF SMILES Flexibase

37196895

Analogs

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Popular Name: (5R)-8-bromo-N-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(2,4-dichlorophen…

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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)	5.86	10.02	-4.55	1	2	0	21	387.104	2	↓ MOL2 SDF SMILES Flexibase

37196896

Analogs

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Popular Name: (5S)-8-bromo-N-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(2,4-dichlorophen…

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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)	5.86	9.64	-2.98	1	2	0	21	387.104	2	↓ MOL2 SDF SMILES Flexibase

37196897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(2,4-dichlorophenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-(2,4-dichlorophenyl)-9-me…

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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)	5.47	10.15	-4.17	1	2	0	21	322.235	2	↓ MOL2 SDF SMILES Flexibase

37196898

Analogs

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Popular Name: (5R)-N-(2,4-dichlorophenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-(2,4-dichlorophenyl)-9-me…

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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)	5.47	9.73	-3.1	1	2	0	21	322.235	2	↓ MOL2 SDF SMILES Flexibase

37197070

Analogs

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Popular Name: (5R)-8-bromo-N-(4-bromo-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(4-bromo-2-methyl…

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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)	5.76	10.33	-3.49	1	2	0	21	411.137	2	↓ MOL2 SDF SMILES Flexibase

37197071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(4-bromo-2-methyl-phenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(4-bromo-2-methyl…

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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)	5.76	9.95	-4.32	1	2	0	21	411.137	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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