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ZINC Item

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50906252

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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	6.66	-37.9	2	3	1	37	225.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.37	-7.18	1	3	0	32	224.348	5	↓ MOL2 SDF SMILES Flexibase

60562543

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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)	2.92	9.33	-31.22	1	3	1	25	267.437	6	↓ MOL2 SDF SMILES Flexibase

62842917

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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)	0.08	5.46	-69.85	2	5	0	77	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.17	-50.11	1	5	-1	72	239.295	4	↓ MOL2 SDF SMILES Flexibase

62845369

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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)	0.41	5.94	-68.71	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	4.65	-49.28	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62845479

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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)	0.97	6.7	-69.09	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.41	-49.67	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62870421

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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)	0.08	5.89	-74.7	2	5	0	77	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.6	-53.98	1	5	-1	72	239.295	4	↓ MOL2 SDF SMILES Flexibase

62870422

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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)	0.08	5.86	-74.7	2	5	0	77	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.61	-53.79	1	5	-1	72	239.295	4	↓ MOL2 SDF SMILES Flexibase

62870841

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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)	0.41	6.4	-73.71	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	5.05	-51.76	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62870842

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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)	0.41	6.33	-73.52	2	5	0	77	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	5.1	-51.86	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62871243

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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)	0.97	7.15	-74.53	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.82	-52.15	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62871244

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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)	0.97	7.09	-74.33	2	5	0	77	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.85	-52.33	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62957971

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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)	1.71	6.01	-37.94	2	3	1	37	225.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.72	-7.15	1	3	0	32	224.348	4	↓ MOL2 SDF SMILES Flexibase

62958169

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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)	2.04	6.48	-38.23	2	3	1	37	239.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.19	-6.84	1	3	0	32	238.375	5	↓ MOL2 SDF SMILES Flexibase

69793904

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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)	1.38	5.97	-38.02	2	3	1	37	211.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.68	-7.39	1	3	0	32	210.321	3	↓ MOL2 SDF SMILES Flexibase

49237568

Analogs

37820749
37820750
37820795
37820796
37820797

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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)	2.48	5.27	-41.46	2	6	1	63	284.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.04	-16.29	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

49237570

Analogs

37820781
37820782
37820795
37820796
37820797

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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)	2.48	5.27	-41.6	2	6	1	63	284.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.04	-16.5	1	6	0	62	283.372	6	↓ MOL2 SDF SMILES Flexibase

37597998

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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)	-0.37	7.15	-26.4	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37597999

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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)	-0.37	7.11	-24.74	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37598059

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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)	-0.70	7.17	-28.76	1	5	0	65	240.303	5	↓ MOL2 SDF SMILES Flexibase

37598076

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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)	-0.04	7.93	-26.26	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	6.04	-48.55	0	5	-1	64	267.349	5	↓ MOL2 SDF SMILES Flexibase

37598077

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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)	-0.04	8.37	-28.19	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37598078

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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)	-0.04	8.27	-37.42	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37598087

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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)	-0.46	7.7	-39.15	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37598088

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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)	-0.46	7.7	-39.15	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37598109

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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)	0.17	8.29	-38.42	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase

37598110

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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)	0.17	8.4	-28.29	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase

37598159

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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)	-2.10	3.75	-47.99	3	7	0	108	283.328	6	↓ MOL2 SDF SMILES Flexibase

37598160

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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)	-2.10	3.79	-33.53	3	7	0	108	283.328	6	↓ MOL2 SDF SMILES Flexibase

37598239

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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)	0.02	8.29	-38.76	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	6.28	-50.3	0	5	-1	64	267.349	5	↓ MOL2 SDF SMILES Flexibase

37598240

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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)	0.02	8.58	-27.49	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37598241

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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)	0.02	8.58	-27.46	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37598242

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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)	-0.37	7.71	-38.26	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37598243

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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)	-0.37	7.71	-37.89	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37598254

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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)	-0.46	7.71	-39.24	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37814335

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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)	-0.37	4.84	-41.86	2	5	1	55	271.381	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	3.55	-11.3	1	5	0	51	270.373	8	↓ MOL2 SDF SMILES Flexibase

37815274

Analogs

48577170
48577173
48577181
48577184

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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)	-0.65	2.97	-46.33	3	5	1	66	240.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	1.67	-18.54	2	5	0	61	239.319	4	↓ MOL2 SDF SMILES Flexibase

37815275

Analogs

48577170
48577173
48577181
48577184

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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)	-0.65	2.97	-46.36	3	5	1	66	240.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	1.68	-18.93	2	5	0	61	239.319	4	↓ MOL2 SDF SMILES Flexibase

37819039

Analogs

27325342

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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)	0.07	3.65	-43.42	3	5	1	66	254.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	2.36	-12.81	2	5	0	61	253.346	5	↓ MOL2 SDF SMILES Flexibase

37819467

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.13	5.19	-43.31	3	5	1	66	282.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	3.9	-12.59	2	5	0	61	281.4	7	↓ MOL2 SDF SMILES Flexibase

37820005

Analogs

48573883
48573887
48573900
48573946
48573949

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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)	-0.25	1.42	-48.36	3	6	1	83	290.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	0.12	-17.52	2	6	0	79	289.401	6	↓ MOL2 SDF SMILES Flexibase

37820006

Analogs

48573883
48573887
48573900
48573946
48573949

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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)	-0.25	1.41	-48.79	3	6	1	83	290.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	0.11	-18.28	2	6	0	79	289.401	6	↓ MOL2 SDF SMILES Flexibase

37820226

Analogs

48904816
48905041
48905723
48905731
51343277

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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)	-0.26	1.44	-48.87	3	6	1	83	290.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	0.15	-15.49	2	6	0	79	289.401	6	↓ MOL2 SDF SMILES Flexibase

37820452

Analogs

48573883
48573946
48573949
48574042
48574046

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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)	-0.87	-1.21	-49.11	5	7	1	109	291.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.87	-1.55	-65.43	4	7	0	111	290.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.87	-2.49	-17.61	4	7	0	105	290.389	6	↓ MOL2 SDF SMILES Flexibase

37820453

Analogs

48573883
48573946
48573949
48574042
48574046

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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)	-0.87	-1.18	-48.61	5	7	1	109	291.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.87	-1.55	-65.42	4	7	0	111	290.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.87	-2.49	-17.03	4	7	0	105	290.389	6	↓ MOL2 SDF SMILES Flexibase

37820797

Analogs

47795961
48475485
48475488
49090497
49090499

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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)	2.24	3.36	-45.55	3	6	1	75	270.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	2.05	-16.48	2	6	0	71	269.345	6	↓ MOL2 SDF SMILES Flexibase

37820798

Analogs

47795961
48475485
48475488
49090497
49090499

Draw Identity 99% 90% 80% 70%

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)	2.24	3.36	-45.58	3	6	1	75	270.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	2.06	-16.74	2	6	0	71	269.345	6	↓ MOL2 SDF SMILES Flexibase

37820931

Analogs

48572425
48572428
48575707
48575710
48575813

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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)	-0.35	0.89	-47.35	5	6	1	92	255.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.42	-12.77	4	6	0	87	254.334	5	↓ MOL2 SDF SMILES Flexibase

37820932

Analogs

48572425
48572428
48575707
48575710
48575813

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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)	-0.35	0.89	-47.37	5	6	1	92	255.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-0.42	-12.87	4	6	0	87	254.334	5	↓ MOL2 SDF SMILES Flexibase

37821199

Analogs

48024769
48024838

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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)	-0.23	2.02	-45.69	4	5	1	80	240.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	0.73	-14.35	3	5	0	75	239.319	5	↓ MOL2 SDF SMILES Flexibase

37821593

Analogs

48543775
48545103
48545105
48572431
48572434

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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)	-0.35	1.84	-50.09	4	5	1	80	240.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	0.55	-13.15	3	5	0	75	239.319	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16683
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 = 16683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16683&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "16683"        

    });
</script>

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