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ZINC Item

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50906209

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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)	3.24	7.86	-39.46	2	3	1	37	253.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.65	-6.75	1	3	0	32	252.402	5	↓ MOL2 SDF SMILES Flexibase

62842982

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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)	1.11	6.66	-70.98	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	5.45	-49.66	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62845390

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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	7.13	-69.85	2	5	0	77	282.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	5.93	-48.8	1	5	-1	72	281.376	5	↓ MOL2 SDF SMILES Flexibase

62845499

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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)	2.00	7.86	-68.65	2	5	0	77	296.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	6.66	-47.51	1	5	-1	72	295.403	6	↓ MOL2 SDF SMILES Flexibase

62870473

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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)	1.11	7.09	-75.67	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	5.88	-53.41	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62870474

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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)	1.11	7.02	-75.62	2	5	0	77	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	5.88	-53.26	1	5	-1	72	267.349	4	↓ MOL2 SDF SMILES Flexibase

62870903

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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	7.59	-74.73	2	5	0	77	282.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	6.33	-51.15	1	5	-1	72	281.376	5	↓ MOL2 SDF SMILES Flexibase

62870904

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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	7.48	-74.46	2	5	0	77	282.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	6.36	-51.29	1	5	-1	72	281.376	5	↓ MOL2 SDF SMILES Flexibase

62871301

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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)	2.00	8.3	-75.52	2	5	0	77	296.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.08	-51.65	1	5	-1	72	295.403	6	↓ MOL2 SDF SMILES Flexibase

62871302

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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)	2.00	8.29	-75.28	2	5	0	77	296.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.13	-51.72	1	5	-1	72	295.403	6	↓ MOL2 SDF SMILES Flexibase

62957945

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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)	2.74	7.21	-39.52	2	3	1	37	253.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	6	-6.6	1	3	0	32	252.402	4	↓ MOL2 SDF SMILES Flexibase

62958140

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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)	3.08	7.68	-39.85	2	3	1	37	267.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.47	-6.34	1	3	0	32	266.429	5	↓ MOL2 SDF SMILES Flexibase

37299660

Analogs

37813443
37826964

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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)	1.41	4.34	-51.74	3	4	1	51	282.452	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	6.24	-36.29	3	4	1	51	282.452	6	↓ MOL2 SDF SMILES Flexibase

37299662

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37814296
37826964

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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)	1.41	4.15	-53.1	3	4	1	51	282.452	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	6.27	-36.11	3	4	1	51	282.452	6	↓ MOL2 SDF SMILES Flexibase

37299741

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37826964
37827394

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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)	1.08	4.05	-52.23	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.51	-36.55	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase

37596830

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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)	0.66	8.62	-26.64	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37596831

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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)	0.66	8.15	-28.51	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37596932

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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)	0.33	8.03	-27.45	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37596950

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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)	0.99	8.86	-29.14	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	6.66	-48.66	0	5	-1	64	295.403	5	↓ MOL2 SDF SMILES Flexibase

37596951

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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)	0.99	9.28	-27.57	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase

37596952

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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)	0.99	9.3	-28.04	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase

37596959

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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)	0.57	8.6	-27.36	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37596960

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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)	0.57	8.6	-28.42	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37596970

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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)	1.20	9.2	-28.02	1	5	0	65	296.411	6	↓ MOL2 SDF SMILES Flexibase

37596971

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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)	1.20	9.22	-26.81	1	5	0	65	296.411	6	↓ MOL2 SDF SMILES Flexibase

37597048

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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)	1.05	9.19	-28.2	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	7.39	-60.03	0	5	-1	64	295.403	5	↓ MOL2 SDF SMILES Flexibase

37597049

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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)	1.05	9.43	-28.32	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase

37597050

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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)	1.05	9.55	-29.51	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase

37597051

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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)	0.66	8.75	-28.71	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37597052

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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)	0.66	8.62	-26.97	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37597063

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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)	0.57	8.61	-28.56	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase

37814355

Analogs

9855340
4969217

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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)	0.66	6.03	-43.53	2	5	1	55	299.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	4.83	-10.67	1	5	0	51	298.427	8	↓ MOL2 SDF SMILES Flexibase

37815316

Analogs

48545890
48545892
48577170
48577173
48577181

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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)	0.38	4.17	-47.76	3	5	1	66	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	2.97	-17.8	2	5	0	61	267.373	4	↓ MOL2 SDF SMILES Flexibase

37815317

Analogs

48545890
48545892
48577170
48577173
48577181

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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)	0.38	4.17	-48.03	3	5	1	66	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	2.97	-18.27	2	5	0	61	267.373	4	↓ MOL2 SDF SMILES Flexibase

37819060

Analogs

48560821
12334377
8736507
9855391

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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)	1.10	4.85	-45.16	3	5	1	66	282.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.65	-12.6	2	5	0	61	281.4	5	↓ MOL2 SDF SMILES Flexibase

37820045

Analogs

48573883
48573887

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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)	0.78	2.62	-50	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	1.41	-16.86	2	6	0	79	317.455	6	↓ MOL2 SDF SMILES Flexibase

37820046

Analogs

48573883
48573887

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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)	0.78	2.61	-50.48	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	1.39	-17.61	2	6	0	79	317.455	6	↓ MOL2 SDF SMILES Flexibase

37820246

Analogs

48905041
48905723
48905731

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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	2.64	-50.54	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	1.43	-14.79	2	6	0	79	317.455	6	↓ MOL2 SDF SMILES Flexibase

37820492

Analogs

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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	-0.06	-50.41	5	7	1	109	319.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	-0.4	-66.28	4	7	0	111	318.443	6	↓ MOL2 SDF SMILES Flexibase

37820493

Analogs

48573883
48573887
48573891
48573895
48573900

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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	-0.03	-50.02	5	7	1	109	319.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	-0.4	-66.06	4	7	0	111	318.443	6	↓ MOL2 SDF SMILES Flexibase

37820837

Analogs

47795960
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)	3.27	4.55	-47.03	3	6	1	75	298.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	3.35	-15.66	2	6	0	71	297.399	6	↓ MOL2 SDF SMILES Flexibase

37820838

Analogs

47795960
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)	3.27	4.55	-47.27	3	6	1	75	298.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	3.35	-15.99	2	6	0	71	297.399	6	↓ MOL2 SDF SMILES Flexibase

37820973

Analogs

48572425
48572428
48575689
48575692
48575707

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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)	0.68	2.04	-48.82	5	6	1	92	283.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	0.88	-12.29	4	6	0	87	282.388	5	↓ MOL2 SDF SMILES Flexibase

37820974

Analogs

48572425
48572428
48575689
48575692
48575707

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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)	0.68	2.04	-48.96	5	6	1	92	283.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	0.88	-12.14	4	6	0	87	282.388	5	↓ MOL2 SDF SMILES Flexibase

37821220

Analogs

48026080
4298632

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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)	0.81	3.16	-47.2	4	5	1	80	268.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	2.02	-13.89	3	5	0	75	267.373	5	↓ MOL2 SDF SMILES Flexibase

37821653

Analogs

48543778
48544257
48544258
48545103
48545105

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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)	0.68	3.04	-52.03	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.83	-12.43	3	5	0	75	267.373	4	↓ MOL2 SDF SMILES Flexibase

37821654

Analogs

48543778
48544257
48544258
48545103
48545105

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)	0.68	3.06	-51.97	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.85	-11.57	3	5	0	75	267.373	4	↓ MOL2 SDF SMILES Flexibase

37821655

Analogs

48543778
48544257
48544258
48545103
48545105

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)	0.68	3.04	-51.68	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.86	-11.39	3	5	0	75	267.373	4	↓ MOL2 SDF SMILES Flexibase

37821656

Analogs

48543778
48544257
48544258
48545103
48545105

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)	0.68	3.3	-49.24	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.1	-14.24	3	5	0	75	267.373	4	↓ MOL2 SDF SMILES Flexibase

37822582

Analogs

48574967
32843181
6726851
7760314

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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)	2.68	7.1	-39.46	2	3	1	37	239.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.89	-6.65	1	3	0	32	238.375	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16661
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 = 16661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16661&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": "16661"        

    });
</script>

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