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ZINC Item

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5562135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9-chloro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl (9-chloro-3,5-dioxabicyclo[4.4.0…

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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)	4.74	0.85	-13.46	0	6	0	62	405.237	5	↓ MOL2 SDF SMILES Flexibase

5778413

Analogs

5254464
5405613
4463241
5182022
5128469

Draw Identity 99% 90% 80% 70%

Popular Name: (9-chloro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl (9-chloro-3,5-dioxabicyclo[4.4.0…

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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)	4.92	1.83	-8.48	0	4	0	44	332.783	4	↓ MOL2 SDF SMILES Flexibase

5778794

Analogs

7160033

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethylphenyl)-5-[(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methylsulfanyl]-1,3 2-(3,4-dimethylphenyl)-5-[(9-nit…

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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)	4.62	-1.51	-12.12	0	8	0	103	399.428	5	↓ MOL2 SDF SMILES Flexibase

5780947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9-chloro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl (9-chloro-3,5-dioxabicyclo[4.4.0…

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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)	4.08	2.13	-10.35	0	4	0	44	336.746	5	↓ MOL2 SDF SMILES Flexibase

7723023

Analogs

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Popular Name: 4-[5-[(9-chloro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol- 4-[5-[(9-chloro-3,5-dioxabicyclo…

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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)	3.01	10.27	-11.6	0	7	0	62	396.9	5	↓ MOL2 SDF SMILES Flexibase

8009924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl (9-nitro-3,5-dioxabicyclo[4.4.0]…

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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)	2.88	3.34	-15.75	0	9	0	123	370.317	7	↓ MOL2 SDF SMILES Flexibase

8978658

Analogs

8978523
8978524

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[6-chloro-4-oxo-2-(p-tolyl)chromen-3-yl]oxymethyl]-3,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-9-ca 7-[[6-chloro-4-oxo-2-(p-tolyl)ch…

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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)	6.05	1.56	-63.9	0	7	-1	98	477.876	5	↓ MOL2 SDF SMILES Flexibase

8978660

Analogs

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Popular Name: ethyl 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)	6.68	3.09	-13.73	0	7	0	84	506.938	7	↓ MOL2 SDF SMILES Flexibase

8978661

Analogs

1925459

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-3-[(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methoxy]-2-(p-tolyl)chromen-4-one 6-chloro-3-[(9-nitro-3,5-dioxabi…

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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)	6.09	2.49	-14.26	0	8	0	103	479.872	5	↓ MOL2 SDF SMILES Flexibase

10502281

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-3-(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)-prop-2-enam N-[2-(5-bromo-2-thienyl)ethyl]-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)	3.90	-2.43	-14.17	1	7	0	93	439.287	6	↓ MOL2 SDF SMILES Flexibase

62029031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[3-methoxypropyl(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine 8-[[3-methoxypropyl(methyl)amino…

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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)	0.79	3.9	-35.16	3	5	1	58	267.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	1.53	-7.27	2	5	0	57	266.341	6	↓ MOL2 SDF SMILES Flexibase

45619446

Analogs

10441951
3536653
3330587

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-quinazolin-3-yl]benzonitrile 4-[2-[(6-nitro-4H-1,3-benzodioxi…

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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)	4.27	13.16	-16.2	0	9	0	123	472.482	5	↓ MOL2 SDF SMILES Flexibase

52855942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]propan-1-amine N-isobutyl-2-methyl-N-[(6-nitro-…

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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)	3.66	10.31	-39.07	1	6	1	69	323.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.67	-6.08	0	6	0	68	322.405	7	↓ MOL2 SDF SMILES Flexibase

52873692

Analogs

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Popular Name: N-ethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclohexanamine N-ethyl-N-[(6-nitro-4H-1,3-benzo…

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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)	3.70	9.43	-39.32	1	6	1	69	321.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.64	-6.26	0	6	0	68	320.389	5	↓ MOL2 SDF SMILES Flexibase

52876171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline N-ethyl-2-methyl-N-[(6-nitro-4H-…

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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	10.84	-6.72	0	6	0	68	328.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.51	-35.55	1	6	1	69	329.376	5	↓ MOL2 SDF SMILES Flexibase

52877747

Analogs

25408425

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethyl-butan-1-amine N-[(6-chloro-4H-1,3-benzodioxin-…

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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)	3.95	8.95	-32.9	1	3	1	23	284.807	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.48	-3.86	0	3	0	22	283.799	6	↓ MOL2 SDF SMILES Flexibase

52885398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-imidazolidin-2-one 1-[(6-amino-4H-1,3-benzodioxin-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)	0.29	4.02	-14.58	2	6	0	68	263.297	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	3.89	-61.48	3	6	1	70	264.305	2	↓ MOL2 SDF SMILES Flexibase

52890878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-(cyclopropylmethyl)propan-1-amine N-[(6-chloro-4H-1,3-benzodioxin-…

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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)	3.88	9.71	-32.8	1	3	1	23	296.818	6	↓ MOL2 SDF SMILES Flexibase

52900155

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.22	5.61	-16.29	2	6	0	77	388.42	4	↓ MOL2 SDF SMILES Flexibase

52900181

Analogs

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Popular Name: 2-(6,7-dimethylbenzofuran-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]acetamide 2-(6,7-dimethylbenzofuran-3-yl)-…

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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)	3.96	8.84	-17.58	1	5	0	61	383.419	5	↓ MOL2 SDF SMILES Flexibase

52900183

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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	7.79	-16.14	2	5	0	63	368.408	4	↓ MOL2 SDF SMILES Flexibase

52900189

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-thiophene-2-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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	9.18	-13.1	1	4	0	48	383.444	5	↓ MOL2 SDF SMILES Flexibase

52900219

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-hydroxy-4-methoxy-benzamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	3.34	4.44	-15.87	2	6	0	77	347.342	5	↓ MOL2 SDF SMILES Flexibase

52900229

Analogs

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Popular Name: (2S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (2S)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	3.12	8.03	-12.57	2	6	0	77	414.477	8	↓ MOL2 SDF SMILES Flexibase

52900232

Analogs

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Popular Name: (2R)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (2R)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	3.12	8.1	-13.04	2	6	0	77	414.477	8	↓ MOL2 SDF SMILES Flexibase

52900242

Analogs

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Popular Name: 3-chloro-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-hydroxy-benzamide 3-chloro-N-[2-(6-fluoro-4H-1,3-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)	3.20	4.3	-12.14	2	5	0	68	351.761	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	5.07	-43.46	1	5	-1	71	350.753	4	↓ MOL2 SDF SMILES Flexibase

52900454

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1H-benzimidazole-5-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.28	6.21	-20.83	2	6	0	76	341.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	6.7	-47.5	3	6	1	77	342.35	4	↓ MOL2 SDF SMILES Flexibase

52900488

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenoxy)propanamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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	6.79	-14.44	1	6	0	66	375.396	8	↓ MOL2 SDF SMILES Flexibase

52900560

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-oxo-1-pyridyl)acetamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	1.12	5.87	-23.02	1	6	0	70	332.331	5	↓ MOL2 SDF SMILES Flexibase

52900622

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	4.11	8.47	-13.04	1	5	0	61	385.366	5	↓ MOL2 SDF SMILES Flexibase

52900688

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyrrol-1-yl-benzamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	3.07	9.35	-14.07	1	5	0	53	366.392	5	↓ MOL2 SDF SMILES Flexibase

52900703

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7-methyl-imidazo[1,2-a]pyridine-2-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.82	7.71	-14.19	1	6	0	65	355.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	8.21	-35.5	2	6	1	66	356.377	4	↓ MOL2 SDF SMILES Flexibase

52900864

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(2-methylthiazol-4-yl)-1H-pyrrole-2-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.21	5.85	-21.73	2	6	0	76	387.436	5	↓ MOL2 SDF SMILES Flexibase

52900876

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	0.77	3.76	-11.96	1	7	0	80	335.335	4	↓ MOL2 SDF SMILES Flexibase

52900895

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxami N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	1.97	8.15	-16.84	1	7	0	78	400.385	5	↓ MOL2 SDF SMILES Flexibase

52901009

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methoxy-2-methyl-quinoline-3-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	3.22	6.93	-14.15	1	6	0	70	396.418	5	↓ MOL2 SDF SMILES Flexibase

52901017

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[[(R)-methylsulfinyl]methyl]benzamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	1.76	5.8	-29.1	1	5	0	65	377.437	6	↓ MOL2 SDF SMILES Flexibase

52901020

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[[(S)-methylsulfinyl]methyl]benzamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	1.76	5.8	-19.16	1	5	0	65	377.437	6	↓ MOL2 SDF SMILES Flexibase

52901091

Analogs

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Popular Name: 2-(benzotriazol-1-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]acetamide 2-(benzotriazol-1-yl)-N-[2-(6-fl…

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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)	2.15	5.34	-22.43	1	7	0	78	356.357	5	↓ MOL2 SDF SMILES Flexibase

52901358

Analogs

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Popular Name: (3S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-pyrazin-2-yl-piperidine-3-carboxamide (3S)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	2.02	6.45	-14.03	1	7	0	77	386.427	5	↓ MOL2 SDF SMILES Flexibase

52901360

Analogs

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Popular Name: (3R)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-pyrazin-2-yl-piperidine-3-carboxamide (3R)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	2.02	6.44	-13.88	1	7	0	77	386.427	5	↓ MOL2 SDF SMILES Flexibase

52901471

Analogs

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Popular Name: 7-fluoro-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-quinoline-4-carboxamide 7-fluoro-N-[2-(6-fluoro-4H-1,3-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)	3.63	7.64	-14.23	1	5	0	60	384.382	4	↓ MOL2 SDF SMILES Flexibase

52901488

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxo-acetamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.62	7.03	-14.38	2	6	0	80	382.391	5	↓ MOL2 SDF SMILES Flexibase

52901502

Analogs

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Popular Name: N-[2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-2-oxo-ethyl]-N-methyl-thiophene-2-carboxamide N-[2-[2-(6-fluoro-4H-1,3-benzodi…

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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)	2.57	6	-20.6	1	6	0	68	378.425	6	↓ MOL2 SDF SMILES Flexibase

52901580

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-tetrahydrofuran-2-yl]propanamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.02	5.4	-11.84	1	5	0	57	323.364	6	↓ MOL2 SDF SMILES Flexibase

52901582

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2R)-tetrahydrofuran-2-yl]propanamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	2.02	5.4	-11.91	1	5	0	57	323.364	6	↓ MOL2 SDF SMILES Flexibase

52901784

Analogs

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Popular Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1H-indole-6-carboxamide N-[2-(6-fluoro-4H-1,3-benzodioxi…

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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)	3.01	6.6	-14.71	2	5	0	63	340.354	4	↓ MOL2 SDF SMILES Flexibase

52901789

Analogs

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Popular Name: (2S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide (2S)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	2.38	5.76	-18.08	1	5	0	57	351.296	7	↓ MOL2 SDF SMILES Flexibase

52901791

Analogs

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Popular Name: (2R)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide (2R)-N-[2-(6-fluoro-4H-1,3-benzo…

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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)	2.38	5.76	-18.18	1	5	0	57	351.296	7	↓ MOL2 SDF SMILES Flexibase

52901856

Analogs

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Popular Name: 2-chloro-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide 2-chloro-N-[2-(6-fluoro-4H-1,3-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)	3.22	7.24	-17.07	1	6	0	65	375.787	4	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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