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ZINC Item

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71499560

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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)	0.69	1.77	-34.95	2	3	1	29	185.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	0.5	-3.35	1	3	0	24	184.283	2	↓ MOL2 SDF SMILES Flexibase

71499562

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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)	0.69	1.65	-35.01	2	3	1	29	185.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	0.37	-3.18	1	3	0	24	184.283	2	↓ MOL2 SDF SMILES Flexibase

71582802

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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)	-1.33	-0.38	-85.15	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.34	-98.16	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-2.66	-45.16	4	5	1	64	258.386	6	↓ MOL2 SDF SMILES Flexibase

71582803

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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)	-1.33	-0.33	-85	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	0.02	-96.09	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-2.27	-44.51	4	5	1	64	258.386	6	↓ MOL2 SDF SMILES Flexibase

71582805

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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)	-1.33	-0.46	-85.52	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.46	-98.09	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-2.78	-45.12	4	5	1	64	258.386	6	↓ MOL2 SDF SMILES Flexibase

71582807

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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)	-1.33	-0.42	-85.02	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.03	-96.4	5	5	2	65	259.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-2.34	-44.96	4	5	1	64	258.386	6	↓ MOL2 SDF SMILES Flexibase

62568071

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41202752
41202755

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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)	1.02	2.1	-34.46	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	0.84	-3	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62568073

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41202752
41202755

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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)	1.02	2.2	-35.14	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	0.95	-3.06	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62568075

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41202752
41202755

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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)	1.02	2.64	-33.44	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.38	-3.01	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62568077

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41202752
41202755

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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)	1.02	2.48	-36.41	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.23	-2.6	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62568083

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41226413
41226415

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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)	0.82	2.37	-34.86	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	1.19	-2.57	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62568084

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41226413
41226415

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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)	0.82	1.95	-36.97	2	3	1	29	199.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	0.77	-2.98	1	3	0	24	198.31	2	↓ MOL2 SDF SMILES Flexibase

62570609

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41226413
41226415

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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)	1.50	2.59	-34.51	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.49	-2.97	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62570610

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41226413
41226415

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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)	1.50	3.04	-33.01	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.78	-2.18	1	3	0	24	212.337	2	↓ MOL2 SDF SMILES Flexibase

62570620

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	3.51	-35.57	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	2.18	-2.58	1	3	0	24	212.337	3	↓ MOL2 SDF SMILES Flexibase

62570623

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	3.15	-37.64	2	3	1	29	213.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.81	-2.53	1	3	0	24	212.337	3	↓ MOL2 SDF SMILES Flexibase

54714182

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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)	1.28	4.19	-6.85	0	4	0	33	274.792	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.44	-41.52	1	4	1	34	275.8	4	↓ MOL2 SDF SMILES Flexibase

54714183

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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)	1.28	4.23	-7.1	0	4	0	33	274.792	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.49	-42.3	1	4	1	34	275.8	4	↓ MOL2 SDF SMILES Flexibase

54714184

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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)	1.28	4.13	-7.07	0	4	0	33	274.792	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.4	-42.34	1	4	1	34	275.8	4	↓ MOL2 SDF SMILES Flexibase

54714185

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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)	1.28	4.14	-7.29	0	4	0	33	274.792	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.41	-43.3	1	4	1	34	275.8	4	↓ MOL2 SDF SMILES Flexibase

62612367

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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)	1.80	4.53	-34.47	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	3.25	-1.66	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase

62612370

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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)	1.80	4.24	-33.65	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	2.98	-1.96	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase

62612387

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41226413
41226415

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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)	1.98	3.89	-31.72	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	2.84	-2.13	1	3	0	24	226.364	2	↓ MOL2 SDF SMILES Flexibase

62612391

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41226413
41226415

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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)	1.98	3.46	-33.46	2	3	1	29	227.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	2.41	-2.44	1	3	0	24	226.364	2	↓ MOL2 SDF SMILES Flexibase

62612413

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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)	1.65	5.57	-36.79	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.21	-2.05	1	3	0	24	226.364	4	↓ MOL2 SDF SMILES Flexibase

62612415

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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)	1.65	3.42	-38.46	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.04	-2.84	1	3	0	24	226.364	4	↓ MOL2 SDF SMILES Flexibase

61294053

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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)	0.01	3.1	-44.8	2	5	1	49	270.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	5.39	-95.65	3	5	2	51	271.405	6	↓ MOL2 SDF SMILES Flexibase

61294057

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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)	0.01	3.14	-44.87	2	5	1	49	270.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	5.41	-95.72	3	5	2	51	271.405	6	↓ MOL2 SDF SMILES Flexibase

61294059

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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)	0.90	2.9	-35.67	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	2.98	-6.68	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.2	-89.98	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

61294061

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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)	0.90	2.98	-35.98	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	3.13	-6.65	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.24	-89.55	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

61316880

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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)	0.52	2.33	-42.05	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.35	-7.21	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	4.43	-90.05	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase

61316882

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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)	0.52	2.3	-42.01	2	5	1	49	270.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.23	-7.26	1	5	0	45	269.389	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	4.39	-89.59	3	5	2	51	271.405	4	↓ MOL2 SDF SMILES Flexibase

61490127

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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)	1.53	4.4	-7.33	0	4	0	33	319.243	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	6.62	-40.82	1	4	1	34	320.251	4	↓ MOL2 SDF SMILES Flexibase

61490128

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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)	1.53	4.42	-7.21	0	4	0	33	319.243	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	6.63	-40.85	1	4	1	34	320.251	4	↓ MOL2 SDF SMILES Flexibase

61490129

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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)	1.53	4.27	-7.4	0	4	0	33	319.243	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	6.56	-41.64	1	4	1	34	320.251	4	↓ MOL2 SDF SMILES Flexibase

61490130

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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)	1.53	4.31	-7.11	0	4	0	33	319.243	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	6.59	-40.67	1	4	1	34	320.251	4	↓ MOL2 SDF SMILES Flexibase

52379431

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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)	-0.60	1.8	-89.49	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	-0.58	-41	3	4	1	43	214.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	1.36	-94.05	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase

52379433

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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)	-0.60	1.46	-86.39	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	-0.91	-39.22	3	4	1	43	214.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	1.41	-94.35	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase

52379435

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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)	-0.60	1.48	-85.27	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	-0.87	-39.61	3	4	1	43	214.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	1.37	-94.37	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase

52379437

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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)	-0.60	1.34	-86.28	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	-1.04	-39.87	3	4	1	43	214.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	1.3	-94.14	4	4	2	45	215.341	3	↓ MOL2 SDF SMILES Flexibase

52379508

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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	3.25	-81.2	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	0.88	-35.27	2	4	1	32	228.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.21	-89.26	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase

52379510

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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)	0.38	3.35	-80.71	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	0.97	-34.7	2	4	1	32	228.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.29	-90.09	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase

52379512

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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)	0.38	3.69	-84.64	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.31	-36.52	2	4	1	32	228.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.25	-89.56	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase

52379514

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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	3.64	-85.09	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.25	-36.64	2	4	1	32	228.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.21	-89.8	3	4	2	34	229.368	4	↓ MOL2 SDF SMILES Flexibase

52379516

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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)	0.41	4.16	-80.13	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	1.79	-34.38	2	4	1	32	242.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.07	-89.08	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase

52379518

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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	4.2	-80.02	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	1.82	-34.02	2	4	1	32	242.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.14	-89.58	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase

52379520

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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)	0.41	4.54	-83.93	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.16	-35.71	2	4	1	32	242.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.1	-89.33	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase

52379522

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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	4.49	-84.36	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.1	-35.84	2	4	1	32	242.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.06	-89.46	3	4	2	34	243.395	5	↓ MOL2 SDF SMILES Flexibase

52379523

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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)	0.91	4.91	-81.32	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.54	-35.23	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.82	-90.63	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase

52379525

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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)	0.91	4.95	-81.27	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	2.58	-34.76	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.89	-91.27	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26429
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 = 26429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26429&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": "26429"        

    });
</script>

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