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53332913

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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)	2.27	7.77	-49.18	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.88	-4.26	2	3	0	44	283.371	4	↓ MOL2 SDF SMILES Flexibase

53332916

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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)	2.27	7.08	-44.36	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.76	-4.36	2	3	0	44	283.371	4	↓ MOL2 SDF SMILES Flexibase

53332921

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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)	2.27	7.06	-44.34	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.72	-4.46	2	3	0	44	283.371	4	↓ MOL2 SDF SMILES Flexibase

53332923

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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)	2.27	7.77	-49.2	3	3	1	46	284.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.46	-5.73	2	3	0	44	283.371	4	↓ MOL2 SDF SMILES Flexibase

53334237

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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)	3.97	7.2	-6.32	1	3	0	39	284.355	4	↓ MOL2 SDF SMILES Flexibase

53334239

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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)	3.97	6.6	-6.4	1	3	0	39	284.355	4	↓ MOL2 SDF SMILES Flexibase

53334241

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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)	3.97	6.59	-6.42	1	3	0	39	284.355	4	↓ MOL2 SDF SMILES Flexibase

53334244

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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)	3.97	7.84	-9.15	1	3	0	39	284.355	4	↓ MOL2 SDF SMILES Flexibase

62613623

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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)	3.45	7.47	-49.97	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	6.43	-11.04	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

62613626

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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)	3.45	6.96	-42.69	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	5.56	-7.4	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

62613629

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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)	3.45	6.97	-43.02	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	5.79	-6.58	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

62613632

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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)	3.45	7.47	-49.84	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	6.19	-12.55	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

62614228

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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	5.69	-56.04	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.8	-7.26	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

62614231

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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	4.98	-48.18	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.64	-8.21	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

62614233

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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	4.98	-48.17	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.67	-7.19	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

62614236

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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	5.69	-56.05	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	5.36	-11.04	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

62652737

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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)	2.90	5.13	-10.17	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

62652740

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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)	2.90	4.51	-9.62	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

62652743

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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)	2.90	4.52	-9.65	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

62652746

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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)	2.90	5.74	-15.22	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

54932666

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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)	3.47	7.47	-47.23	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.44	-5.03	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

54932667

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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)	3.47	6.97	-43.31	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.56	-3.8	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

54932668

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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)	3.47	6.97	-43.36	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.8	-2.94	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

54932669

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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)	3.47	7.47	-47.1	2	3	1	35	292.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.18	-6.01	1	3	0	30	291.297	3	↓ MOL2 SDF SMILES Flexibase

54932861

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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)	1.22	5.69	-53.69	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.79	-3.98	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

54932862

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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)	1.22	4.98	-49.02	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.65	-3.93	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

54932863

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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)	1.22	4.98	-49.07	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.67	-4.1	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

54932864

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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)	1.22	5.69	-53.71	3	3	1	46	278.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.37	-5.3	2	3	0	44	277.27	2	↓ MOL2 SDF SMILES Flexibase

54933737

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	5.13	-5.58	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

54933738

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	4.5	-5.65	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

54933740

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	4.51	-5.66	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

54933742

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	5.76	-8.29	1	3	0	39	278.254	2	↓ MOL2 SDF SMILES Flexibase

70095164

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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)	0.90	5.28	-50.45	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.39	-5.76	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

70095165

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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)	0.90	4.59	-45.2	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.27	-6.32	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

70095166

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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)	0.90	4.58	-45.4	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.24	-6.22	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

70095167

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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)	0.90	5.27	-49.57	3	4	1	55	286.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.96	-7.04	2	4	0	54	285.343	4	↓ MOL2 SDF SMILES Flexibase

70095765

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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)	2.60	4.71	-8	1	4	0	48	286.327	4	↓ MOL2 SDF SMILES Flexibase

70095766

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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)	2.60	4.1	-8.42	1	4	0	48	286.327	4	↓ MOL2 SDF SMILES Flexibase

70095767

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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)	2.60	4.1	-8.21	1	4	0	48	286.327	4	↓ MOL2 SDF SMILES Flexibase

70095768

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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)	2.60	5.34	-10.39	1	4	0	48	286.327	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44144
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 = 44144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44144&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": "44144"        

    });
</script>

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