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ZINC Item

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5778743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylcarbamoylmethyl 2,6-dioxabicyclo[5.4.0]undeca-8,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	1.33	-22.37	1	9	0	119	398.371	7	↓ MOL2 SDF SMILES Flexibase

5779067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-methyl-phenoxy)-N-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)acetamide 2-(4-chloro-3-methyl-phenoxy)-N-…

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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	-0.28	-14.76	1	5	0	56	347.798	4	↓ MOL2 SDF SMILES Flexibase

5779896

Analogs

4835273

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]acetamide N-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	0.80	-1.65	-35.66	1	6	0	73	332.381	4	↓ MOL2 SDF SMILES Flexibase

5780616

Analogs

6913944
5049129
5205556

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylcarbamoylmethyl 2,6-dioxabicyclo[5.4.0]undeca-8,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	1.01	-15.59	1	6	0	73	355.39	5	↓ MOL2 SDF SMILES Flexibase

6051435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)acetamide 2-(2,4-dichlorophenoxy)-N-(2,6-d…

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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)	3.86	-0.68	-19.89	1	5	0	56	368.216	4	↓ MOL2 SDF SMILES Flexibase

49628912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxylic 5-(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)	1.99	6.63	-46.6	0	5	-1	71	270.264	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	7.08	-46	1	5	0	73	271.272	2	↓ MOL2 SDF SMILES Flexibase

49629920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanesulfonamide N-(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)	0.73	1.37	-56.22	2	6	0	83	286.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	1.2	-50.06	3	6	1	81	287.361	5	↓ MOL2 SDF SMILES Flexibase

7149859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]-2,3,4-triazabicyclo[4.4.0]deca 4-[(8-chloro-2,6-dioxabicyclo[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)	3.09	0.15	-11.22	0	6	0	66	343.77	2	↓ MOL2 SDF SMILES Flexibase

7150340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]-4-nitro-isoindoline-1,3-dione 2-[(8-chloro-2,6-dioxabicyclo[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)	3.30	1.14	-17.12	0	8	0	103	388.763	3	↓ MOL2 SDF SMILES Flexibase

7150736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	4.44	2.7	-14.14	0	7	0	80	406.818	7	↓ MOL2 SDF SMILES Flexibase

7151070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methylsulfanyl]-5-(3,4-dimethylphenyl) 2-[(8-chloro-2,6-dioxabicyclo[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)	5.53	-1.82	-10.04	0	5	0	57	402.903	4	↓ MOL2 SDF SMILES Flexibase

7151109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]-3-isobutyl-imidazolidine-2,4,5 1-[(8-chloro-2,6-dioxabicyclo[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)	1.87	0.45	-9.28	0	7	0	79	366.801	4	↓ MOL2 SDF SMILES Flexibase

7151219

Analogs

12736595

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methyl]imidazolidine-2,4,5-tr 1-benzyl-3-[(8-chloro-2,6-dioxab…

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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	0.4	-9.39	0	7	0	79	400.818	4	↓ MOL2 SDF SMILES Flexibase

7151555

Analogs

4546071

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-oxo-ethyl] [2-(2,6-dioxabicyclo[5.4.0]undec…

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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)	3.44	9.12	-14.33	0	6	0	75	369.398	5	↓ MOL2 SDF SMILES Flexibase

7151804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-quinazolin-4-ylsulfanyl-ethanone 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	3.19	-0.85	-12.8	0	5	0	61	352.415	4	↓ MOL2 SDF SMILES Flexibase

7151940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-oxo-ethyl] [2-(2,6-dioxabicyclo[5.4.0]undec…

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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)	3.18	2.64	-19.11	0	7	0	88	398.411	9	↓ MOL2 SDF SMILES Flexibase

7152464

Analogs

14166086

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-benzylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-y 2-[(5-benzylamino-1,3,4-thiadiaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	-1.99	-12.29	1	6	0	73	413.524	7	↓ MOL2 SDF SMILES Flexibase

7152537

Analogs

7946110

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-et 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	2.49	1.66	-13.24	0	8	0	88	398.444	6	↓ MOL2 SDF SMILES Flexibase

7152841

Analogs

7152842

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-propyl]carbamoylmethoxy]benzamide 2-[[1-(2,6-dioxabicyclo[5.4.0]un…

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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)	2.90	-2.06	-25.04	3	7	0	99	398.459	7	↓ MOL2 SDF SMILES Flexibase

7152842

Analogs

7152841

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-propyl]carbamoylmethoxy]benzamide 2-[[1-(2,6-dioxabicyclo[5.4.0]un…

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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)	2.90	-1.95	-25	3	7	0	99	398.459	7	↓ MOL2 SDF SMILES Flexibase

7152892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12- 2-[(5-benzo[1,3]dioxol-5-yl-1,3,…

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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)	3.35	-3.09	-13.67	0	8	0	92	412.423	5	↓ MOL2 SDF SMILES Flexibase

7153063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-oxo-ethyl] [2-(2,6-dioxabicyclo[5.4.0]undec…

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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)	1.49	-0.86	-19.42	1	9	0	116	410.382	6	↓ MOL2 SDF SMILES Flexibase

7722441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(8-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)methylsulfanyl]-4-methyl-1,2,4-triazol 3-[(8-chloro-2,6-dioxabicyclo[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)	2.56	0.97	-12.09	0	5	0	49	311.794	3	↓ MOL2 SDF SMILES Flexibase

49914612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-oxo-pyrrolidine-3-carboxylic (3R)-1-[(1S)-1-(3,4-dihydro-2H-1…

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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	7.61	-48.2	0	6	-1	79	304.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.61	-14.92	1	6	0	76	305.33	3	↓ MOL2 SDF SMILES Flexibase

49914613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-oxo-pyrrolidine-3-carboxylic (3R)-1-[(1R)-1-(3,4-dihydro-2H-1…

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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	7.57	-48.68	0	6	-1	79	304.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.58	-14.55	1	6	0	76	305.33	3	↓ MOL2 SDF SMILES Flexibase

49914614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-oxo-pyrrolidine-3-carboxylic (3S)-1-[(1S)-1-(3,4-dihydro-2H-1…

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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	7.54	-51.39	0	6	-1	79	304.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.48	-15.96	1	6	0	76	305.33	3	↓ MOL2 SDF SMILES Flexibase

49914615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-oxo-pyrrolidine-3-carboxylic (3S)-1-[(1R)-1-(3,4-dihydro-2H-1…

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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	7.52	-48.77	0	6	-1	79	304.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.58	-15.59	1	6	0	76	305.33	3	↓ MOL2 SDF SMILES Flexibase

61700979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-benzene-1,3-diamine N1-(3,4-dihydro-2H-1,5-benzodiox…

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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)	3.57	5.39	-6.53	3	4	0	57	270.332	2	↓ MOL2 SDF SMILES Flexibase

8980987

Analogs

12693741

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-2-methyl-propyl]-2-(8-methyl-4-oxo-quinazoli N-[1-(2,6-dioxabicyclo[5.4.0]und…

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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)	3.04	0.25	-21.32	1	7	0	82	421.497	5	↓ MOL2 SDF SMILES Flexibase

10510336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-difluorophenyl)sulfonyl-4-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-ylsulfonyl)piperazine 1-(3,5-difluorophenyl)sulfonyl-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)	2.09	-7.2	-15.9	0	8	0	93	474.507	4	↓ MOL2 SDF SMILES Flexibase

10512314

Analogs

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Popular Name: N-[2-(2-thienyl)phenyl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfonamide N-[2-(2-thienyl)phenyl]-2,6-diox…

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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)	4.01	-3.98	-11.43	1	5	0	64	387.482	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	-3.66	-44.27	0	5	-1	66	386.474	4	↓ MOL2 SDF SMILES Flexibase

10512609

Analogs

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Popular Name: N-[5-(dimethylsulfamoyl)-2-ethylamino-phenyl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfona N-[5-(dimethylsulfamoyl)-2-ethyl…

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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)	1.96	-9.43	-16.46	2	9	0	114	455.558	7	↓ MOL2 SDF SMILES Flexibase

10513412

Analogs

10513415

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Popular Name: 1-[2-[2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)pyrrolidin-1-yl]sulfonylethyl]benzoimidazo 1-[2-[2-(2,6-dioxabicyclo[5.4.0]…

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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)	2.67	-4.23	-17.41	0	7	0	73	427.526	5	↓ MOL2 SDF SMILES Flexibase

10513415

Analogs

10513412

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Popular Name: 1-[2-[2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)pyrrolidin-1-yl]sulfonylethyl]benzoimidazo 1-[2-[2-(2,6-dioxabicyclo[5.4.0]…

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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)	2.67	-4.24	-17.43	0	7	0	73	427.526	5	↓ MOL2 SDF SMILES Flexibase

10513426

Analogs

10513428

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-difluorophenyl)sulfonyl-2-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)pyrrolidine 1-(3,5-difluorophenyl)sulfonyl-2…

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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	-2.56	-10.18	0	5	0	55	395.427	3	↓ MOL2 SDF SMILES Flexibase

10513428

Analogs

10513426

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-difluorophenyl)sulfonyl-2-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)pyrrolidine 1-(3,5-difluorophenyl)sulfonyl-2…

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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	-2.47	-11.61	0	5	0	55	395.427	3	↓ MOL2 SDF SMILES Flexibase

10514956

Analogs

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Popular Name: N-(4-chloro-3-cyano-phenyl)-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfonamide N-(4-chloro-3-cyano-phenyl)-2,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	-2.91	-12.86	1	6	0	88	364.81	3	↓ MOL2 SDF SMILES Flexibase

10515508

Analogs

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Popular Name: 4-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonylamino)-N,N-dimethyl-benzamide 4-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	1.45	-4.31	-18.22	1	7	0	84	376.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	-3.74	-45.58	0	7	-1	87	375.426	4	↓ MOL2 SDF SMILES Flexibase

10516074

Analogs

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Popular Name: N-[5-(diethylsulfamoyl)-2,3-dimethyl-phenyl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfonam N-[5-(diethylsulfamoyl)-2,3-dime…

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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)	3.30	-6.96	-15.89	1	8	0	102	468.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	-6.49	-48.39	0	8	-1	104	467.589	7	↓ MOL2 SDF SMILES Flexibase

50245490

Analogs

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Popular Name: [(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-3-yl]methanamine [(3R)-1-(3,4-dihydro-2H-1,5-benz…

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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)	0.83	5.46	-114.54	4	4	2	51	264.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	5.08	-41.24	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

50245491

Analogs

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Popular Name: [(3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-3-yl]methanamine [(3S)-1-(3,4-dihydro-2H-1,5-benz…

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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)	0.83	5.37	-114.33	4	4	2	51	264.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	4.99	-41.45	3	4	1	49	263.361	3	↓ MOL2 SDF SMILES Flexibase

10518824

Analogs

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Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	1.39	-9.84	-18.41	2	8	0	116	410.473	3	↓ MOL2 SDF SMILES Flexibase

10519062

Analogs

10519063

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)-2-methyl-indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	1.72	-9.21	-18.55	2	8	0	116	424.5	3	↓ MOL2 SDF SMILES Flexibase

10519063

Analogs

10519062

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonyl)-2-methyl-indoline-5-sulfonamide 1-(2,6-dioxabicyclo[5.4.0]undeca…

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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)	1.72	-9.2	-17.52	2	8	0	116	424.5	3	↓ MOL2 SDF SMILES Flexibase

10972379

Analogs

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Popular Name: N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9 N-[5-[[3-(trifluoromethyl)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)	4.73	1.07	-19.26	1	5	0	60	434.439	5	↓ MOL2 SDF SMILES Flexibase

32473187

Analogs

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Popular Name: N-[[(1S,2R)-2-methylcyclopropyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide N-[[(1S,2R)-2-methylcyclopropyl]…

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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)	2.26	3.83	-11.16	1	5	0	65	297.376	4	↓ MOL2 SDF SMILES Flexibase

32473190

Analogs

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Popular Name: N-[[(1S,2S)-2-methylcyclopropyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide N-[[(1S,2S)-2-methylcyclopropyl]…

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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)	2.26	3.9	-11.03	1	5	0	65	297.376	4	↓ MOL2 SDF SMILES Flexibase

32473193

Analogs

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Popular Name: N-[[(1R,2R)-2-methylcyclopropyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide N-[[(1R,2R)-2-methylcyclopropyl]…

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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)	2.26	3.88	-12.32	1	5	0	65	297.376	4	↓ MOL2 SDF SMILES Flexibase

32473196

Analogs

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Popular Name: N-[[(1R,2S)-2-methylcyclopropyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide N-[[(1R,2S)-2-methylcyclopropyl]…

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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)	2.26	3.8	-11.54	1	5	0	65	297.376	4	↓ MOL2 SDF SMILES Flexibase

44829631

Analogs

20433119
20433149

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Popular Name: (2R)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-thioxo-propanamide (2R)-3-amino-N-(3,4-dihydro-2H-1…

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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)	0.56	3.04	-17.07	3	5	0	74	280.349	3	↓ MOL2 SDF SMILES Flexibase

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