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ZINC Item

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37092541

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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)	3.15	8.55	-43.3	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase

37092542

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20122658
19883671
19883672

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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)	3.15	7.67	-48.61	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase

37099738

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20122658
19883671
19883672

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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	8.73	-36.9	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	8.04	-4	1	2	0	21	299.336	3	↓ MOL2 SDF SMILES Flexibase

37099739

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20122658
19883671
19883672

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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	7.94	-33.74	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.88	-4.15	1	2	0	21	299.336	3	↓ MOL2 SDF SMILES Flexibase

37099740

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20122658
19883671
19883672

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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	7.84	-36.8	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.89	-5.21	1	2	0	21	299.336	3	↓ MOL2 SDF SMILES Flexibase

37099741

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20122658
19883671
19883672

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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	8.51	-39.17	2	2	1	26	300.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.97	-5.29	1	2	0	21	299.336	3	↓ MOL2 SDF SMILES Flexibase

54829490

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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)	2.47	7.4	-48.07	2	3	1	50	257.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.7	-10.34	1	3	0	45	256.349	2	↓ MOL2 SDF SMILES Flexibase

54829492

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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)	2.47	6.77	-48.46	2	3	1	50	257.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.37	-10.62	1	3	0	45	256.349	2	↓ MOL2 SDF SMILES Flexibase

54829494

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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)	2.47	6.98	-43.33	2	3	1	50	257.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.89	-8.15	1	3	0	45	256.349	2	↓ MOL2 SDF SMILES Flexibase

54829498

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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)	2.47	7.62	-46.42	2	3	1	50	257.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.72	-9.02	1	3	0	45	256.349	2	↓ MOL2 SDF SMILES Flexibase

70111191

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.8	-37.52	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.56	-2.29	1	2	0	21	338.289	2	↓ MOL2 SDF SMILES Flexibase

70111192

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.45	-41.54	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.04	-2.19	1	2	0	21	338.289	2	↓ MOL2 SDF SMILES Flexibase

70111193

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	9.27	-38.89	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.42	-2.17	1	2	0	21	338.289	2	↓ MOL2 SDF SMILES Flexibase

70111194

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	9.05	-38.98	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.2	-2.19	1	2	0	21	338.289	2	↓ MOL2 SDF SMILES Flexibase

70111207

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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)	4.33	9.24	-41.37	2	2	1	26	329.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.01	-2.59	1	2	0	21	328.283	2	↓ MOL2 SDF SMILES Flexibase

70111208

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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)	4.33	8.9	-45.83	2	2	1	26	329.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.49	-2.53	1	2	0	21	328.283	2	↓ MOL2 SDF SMILES Flexibase

70111209

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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)	4.33	9.73	-43.02	2	2	1	26	329.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.87	-2.53	1	2	0	21	328.283	2	↓ MOL2 SDF SMILES Flexibase

70111210

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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)	4.33	9.5	-43.13	2	2	1	26	329.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	8.65	-2.56	1	2	0	21	328.283	2	↓ MOL2 SDF SMILES Flexibase

70111897

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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)	3.10	7.45	-36.5	2	3	1	35	290.427	3	↓ MOL2 SDF SMILES Flexibase

70111898

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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)	3.10	7.12	-40.33	2	3	1	35	290.427	3	↓ MOL2 SDF SMILES Flexibase

70111899

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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)	3.10	7.93	-37.77	2	3	1	35	290.427	3	↓ MOL2 SDF SMILES Flexibase

70111900

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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)	3.10	7.71	-37.83	2	3	1	35	290.427	3	↓ MOL2 SDF SMILES Flexibase

70327561

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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)	2.06	5.75	-42.92	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

70327562

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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)	2.06	5.9	-41.9	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

70327564

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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)	2.06	6.55	-38.9	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

70327566

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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)	2.06	6.39	-41.8	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

37185992

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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)	2.86	6.04	-40.64	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

37185993

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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)	2.86	6.03	-40.68	2	3	1	35	262.373	3	↓ MOL2 SDF SMILES Flexibase

37201570

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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)	3.38	8.62	-40.12	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37201571

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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)	3.38	8.61	-40.13	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37201576

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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)	2.63	7.29	-39	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37201577

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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)	2.63	7.06	-39.13	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37201580

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.23	-46.93	2	2	1	26	315.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.78	-2.72	1	2	0	21	314.256	2	↓ MOL2 SDF SMILES Flexibase

37201581

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.22	-46.93	2	2	1	26	315.264	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.97	-2.63	1	2	0	21	314.256	2	↓ MOL2 SDF SMILES Flexibase

37201925

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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)	1.99	4.66	-43.53	3	3	1	46	327.242	2	↓ MOL2 SDF SMILES Flexibase

37201926

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	4.68	-43.51	3	3	1	46	327.242	2	↓ MOL2 SDF SMILES Flexibase

37201931

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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)	1.24	3.33	-42.43	3	4	1	55	278.372	3	↓ MOL2 SDF SMILES Flexibase

37201932

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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)	1.24	2.83	-41.77	3	4	1	55	278.372	3	↓ MOL2 SDF SMILES Flexibase

37201935

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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)	2.46	5.25	-43.96	3	3	1	46	317.236	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.44	-4.81	2	3	0	41	316.228	2	↓ MOL2 SDF SMILES Flexibase

37201936

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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)	2.46	4.47	-51	3	3	1	46	317.236	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.04	-4.85	2	3	0	41	316.228	2	↓ MOL2 SDF SMILES Flexibase

37211541

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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)	3.85	7.87	-40.97	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37211542

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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)	3.85	8.02	-40.01	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37211543

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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)	3.85	8.66	-38.23	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37211544

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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)	3.85	8.49	-38.73	2	2	1	26	325.27	2	↓ MOL2 SDF SMILES Flexibase

37211553

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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)	3.10	6.53	-39.79	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37211554

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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)	3.10	6.68	-38.87	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37211555

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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)	3.10	7.33	-37.11	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37211556

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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)	3.10	7.15	-37.56	2	3	1	35	276.4	3	↓ MOL2 SDF SMILES Flexibase

37211561

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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)	4.32	8.31	-45.28	2	2	1	26	315.264	2	↓ MOL2 SDF SMILES Flexibase

37211562

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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)	4.32	8.48	-44.36	2	2	1	26	315.264	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144550
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 = 144550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144550&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": "144550"        

    });
</script>

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