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20121991

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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)	3.68	5.61	-48.04	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	4.47	-8.44	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20121992

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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)	3.68	5.51	-46.23	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	4.31	-7.75	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20121993

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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)	3.68	5.47	-47.81	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	4.35	-8.34	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20121994

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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)	3.68	5.61	-48.02	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	4.47	-7.61	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124096

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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	5.57	-42.52	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	4.52	-7.8	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124097

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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	5.41	-42.2	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	4.25	-7.35	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124098

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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	5.57	-44.37	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	4.55	-9.34	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124099

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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	5.55	-42.42	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	4.41	-7.12	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124286

Analogs

53148622
53148625
53149910
53149912

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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	5.6	-46.89	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	4.45	-8.2	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124287

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53148622
53148625
53149910
53149912

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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	5.49	-44.01	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	4.29	-7.82	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124288

Analogs

53148622
53148625
53149910
53149912

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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	5.47	-46.62	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	4.34	-8.13	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20124289

Analogs

53148622
53148625
53149910
53149912

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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	5.61	-45.95	3	3	1	46	290.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	4.47	-8.34	2	3	0	41	289.762	3	↓ MOL2 SDF SMILES Flexibase

20126278

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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)	3.41	5.65	-43.57	3	3	1	46	270.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.58	-8.31	2	3	0	41	269.344	3	↓ MOL2 SDF SMILES Flexibase

20126279

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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)	3.41	5.49	-43.22	3	3	1	46	270.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.33	-7.7	2	3	0	41	269.344	3	↓ MOL2 SDF SMILES Flexibase

20126280

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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)	3.41	5.6	-44.76	3	3	1	46	270.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.59	-9.4	2	3	0	41	269.344	3	↓ MOL2 SDF SMILES Flexibase

20126281

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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)	3.41	5.63	-43.45	3	3	1	46	270.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.49	-7.57	2	3	0	41	269.344	3	↓ MOL2 SDF SMILES Flexibase

52926134

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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	5.03	-62.4	3	6	1	92	287.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	3.86	-13.46	2	6	0	87	286.287	4	↓ MOL2 SDF SMILES Flexibase

52926135

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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	5.04	-60.08	3	6	1	92	287.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	3.88	-12.53	2	6	0	87	286.287	4	↓ MOL2 SDF SMILES Flexibase

36967770

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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)	3.75	6.23	-38.56	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.44	-5.19	2	3	0	41	283.371	4	↓ MOL2 SDF SMILES Flexibase

36967772

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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)	3.75	5.96	-42.01	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.13	-5.82	2	3	0	41	283.371	4	↓ MOL2 SDF SMILES Flexibase

36967774

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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)	3.75	5.99	-41.74	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.31	-5.38	2	3	0	41	283.371	4	↓ MOL2 SDF SMILES Flexibase

36967776

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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)	3.75	5.95	-39.72	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.33	-5.39	2	3	0	41	283.371	4	↓ MOL2 SDF SMILES Flexibase

37103492

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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)	3.83	6.19	-43.28	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.37	-6.93	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37103493

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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)	3.83	6.05	-43.7	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.01	-6.29	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37103494

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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)	3.83	6.09	-43.27	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.22	-6.6	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

37103495

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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)	3.83	6.12	-43.06	3	3	1	46	284.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.19	-6.34	2	3	0	41	283.371	3	↓ MOL2 SDF SMILES Flexibase

62999521

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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	1.84	-42.42	4	4	1	66	272.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	0.93	-8.61	3	4	0	62	271.316	4	↓ MOL2 SDF SMILES Flexibase

62999522

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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	1.76	-40.49	4	4	1	66	272.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	0.7	-7.39	3	4	0	62	271.316	4	↓ MOL2 SDF SMILES Flexibase

62999523

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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	1.76	-39.9	4	4	1	66	272.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	0.93	-8.22	3	4	0	62	271.316	4	↓ MOL2 SDF SMILES Flexibase

62999524

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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	1.84	-42.27	4	4	1	66	272.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	0.85	-8.39	3	4	0	62	271.316	4	↓ MOL2 SDF SMILES Flexibase

70196847

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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)	3.67	7.81	-42.53	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.79	-5.33	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase

70196848

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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)	3.67	7.85	-44.55	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.95	-6.2	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase

70196849

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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)	3.67	7.85	-44.49	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.95	-5.21	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase

70196850

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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)	3.67	7.82	-42.49	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.8	-5.78	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase

70196851

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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)	4.28	8.31	-46.16	2	2	1	26	292.761	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.28	-5.46	1	2	0	21	291.753	3	↓ MOL2 SDF SMILES Flexibase

70196852

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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)	4.28	8.35	-48.24	2	2	1	26	292.761	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.43	-6.66	1	2	0	21	291.753	3	↓ MOL2 SDF SMILES Flexibase

70196853

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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)	4.28	8.34	-48.22	2	2	1	26	292.761	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.44	-5.47	1	2	0	21	291.753	3	↓ MOL2 SDF SMILES Flexibase

70196854

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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)	4.28	8.31	-46.11	2	2	1	26	292.761	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	7.3	-6.05	1	2	0	21	291.753	3	↓ MOL2 SDF SMILES Flexibase

70196859

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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)	3.76	7.91	-45.11	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	6.88	-4.61	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

70196860

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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)	3.76	7.96	-43.83	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	7.15	-5.22	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

70196861

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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)	3.76	7.99	-43.83	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	7.06	-4.24	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

70196862

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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)	3.76	7.87	-45.09	2	2	1	26	276.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	6.99	-4.61	1	2	0	21	275.298	3	↓ MOL2 SDF SMILES Flexibase

70196871

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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	7.2	-4.48	1	2	0	21	318.214	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	8.23	-39.51	2	2	1	26	319.222	3	↓ MOL2 SDF SMILES Flexibase

70196872

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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	7.51	-4.78	1	2	0	21	318.214	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	8.33	-37.95	2	2	1	26	319.222	3	↓ MOL2 SDF SMILES Flexibase

70196873

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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	7.37	-4.07	1	2	0	21	318.214	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	8.31	-38.11	2	2	1	26	319.222	3	↓ MOL2 SDF SMILES Flexibase

70196874

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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	7.37	-4.27	1	2	0	21	318.214	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	8.23	-39.37	2	2	1	26	319.222	3	↓ MOL2 SDF SMILES Flexibase

70196875

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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)	3.62	6.81	-5.02	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.85	-40.53	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase

70196876

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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)	3.62	7.09	-5.33	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.9	-39.07	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase

70196877

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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)	3.62	6.99	-4.58	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.92	-39.1	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase

70196878

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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)	3.62	6.92	-4.85	1	2	0	21	257.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.81	-40.46	2	2	1	26	258.316	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23577
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 = 23577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23577&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": "23577"        

    });
</script>

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