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ZINC Item

Suppliers, Protomers, & Similar Substances

70330904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-fluoro-phenol 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.85	4.24	-9.58	2	4	0	51	289.306	3	↓ MOL2 SDF SMILES Flexibase

37301497

Analogs

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Popular Name: 2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 2-chloro-N-[(6-chloro-3,4-dihydr…

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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)	4.41	8.18	-6.88	1	3	0	30	324.207	3	↓ MOL2 SDF SMILES Flexibase

37301565

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	7.58	-6.09	1	3	0	30	289.762	3	↓ MOL2 SDF SMILES Flexibase

37301569

Analogs

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Popular Name: 2-bromo-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 2-bromo-N-[(6-chloro-3,4-dihydro…

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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)	4.54	8.29	-6.9	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37301573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 4-bromo-N-[(6-chloro-3,4-dihydro…

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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)	4.59	8.2	-6.59	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37301575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 3-bromo-N-[(6-chloro-3,4-dihydro…

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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)	4.56	8.21	-6.12	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37301579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.20	8.25	-6.19	1	3	0	30	303.789	3	↓ MOL2 SDF SMILES Flexibase

37301583

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.18	8.37	-6.08	1	3	0	30	303.789	3	↓ MOL2 SDF SMILES Flexibase

37301597

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-fluoro-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	7.64	-7.4	1	3	0	30	307.752	3	↓ MOL2 SDF SMILES Flexibase

37301603

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.22	8.27	-6.06	1	3	0	30	303.789	3	↓ MOL2 SDF SMILES Flexibase

37301611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 3-chloro-N-[(6-chloro-3,4-dihydr…

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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)	4.43	8.09	-6.16	1	3	0	30	324.207	3	↓ MOL2 SDF SMILES Flexibase

37301615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-fluoro-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	7.65	-6.75	1	3	0	30	307.752	3	↓ MOL2 SDF SMILES Flexibase

37301627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 4-chloro-N-[(6-chloro-3,4-dihydr…

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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	8.08	-6.62	1	3	0	30	324.207	3	↓ MOL2 SDF SMILES Flexibase

37301631

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-iodo-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.81	8.78	-6.68	1	3	0	30	415.658	3	↓ MOL2 SDF SMILES Flexibase

37301692

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-fluoro-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	7.68	-7.65	1	3	0	30	307.752	3	↓ MOL2 SDF SMILES Flexibase

37301702

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-iodo-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.86	8.69	-6.3	1	3	0	30	415.658	3	↓ MOL2 SDF SMILES Flexibase

37301880

Analogs

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Popular Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-iodo-aniline N-[(6-chloro-3,4-dihydro-2H-1,5-…

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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)	4.84	8.69	-5.89	1	3	0	30	415.658	3	↓ MOL2 SDF SMILES Flexibase

37324591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]phenol 3-[(6-chloro-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	4.73	-8.28	2	4	0	51	305.761	3	↓ MOL2 SDF SMILES Flexibase

37324862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.33	8.36	-6.08	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

37324864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	3.91	7.7	-5.97	1	3	0	30	334.213	3	↓ MOL2 SDF SMILES Flexibase

37324894

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-chloro-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.56	8.2	-6.07	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37324895

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-chloro-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.59	8.2	-6.43	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37324896

Analogs

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Popular Name: 2-bromo-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 2-bromo-N-[(6-bromo-3,4-dihydro-…

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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)	4.67	8.4	-6.76	1	3	0	30	413.109	3	↓ MOL2 SDF SMILES Flexibase

37324897

Analogs

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Popular Name: 4-bromo-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]aniline 4-bromo-N-[(6-bromo-3,4-dihydro-…

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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)	4.72	8.32	-6.47	1	3	0	30	413.109	3	↓ MOL2 SDF SMILES Flexibase

37324898

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-fluoro-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.07	7.75	-7.24	1	3	0	30	352.203	3	↓ MOL2 SDF SMILES Flexibase

37324899

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-chloro-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.54	8.28	-6.74	1	3	0	30	368.658	3	↓ MOL2 SDF SMILES Flexibase

37324900

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-fluoro-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.02	7.8	-7.52	1	3	0	30	352.203	3	↓ MOL2 SDF SMILES Flexibase

37324906

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.36	8.37	-5.96	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

37324907

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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	8.49	-5.92	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

37324929

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-iodo-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.97	8.79	-5.75	1	3	0	30	460.109	3	↓ MOL2 SDF SMILES Flexibase

37324930

Analogs

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Popular Name: N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-iodo-aniline N-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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)	4.94	8.89	-6.6	1	3	0	30	460.109	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 198669
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 = 198669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "198669"        

    });
</script>

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