ZINC 12

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53332954

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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)	2.70	6.45	-45.35	3	4	1	55	292.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.42	-5.53	2	4	0	54	291.391	4	↓ MOL2 SDF SMILES Flexibase

53332957

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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)	2.70	5.67	-42.53	3	4	1	55	292.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.66	-4.02	2	4	0	54	291.391	4	↓ MOL2 SDF SMILES Flexibase

53332961

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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)	2.70	5.67	-42.34	3	4	1	55	292.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.6	-5.03	2	4	0	54	291.391	4	↓ MOL2 SDF SMILES Flexibase

53332964

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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)	2.70	6.43	-45.42	3	4	1	55	292.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.46	-5.08	2	4	0	54	291.391	4	↓ MOL2 SDF SMILES Flexibase

53334145

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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)	3.19	5.58	-7	1	4	0	48	292.375	4	↓ MOL2 SDF SMILES Flexibase

53334148

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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)	3.19	5.77	-6.32	1	4	0	48	292.375	4	↓ MOL2 SDF SMILES Flexibase

53334151

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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)	3.19	5.75	-6.73	1	4	0	48	292.375	4	↓ MOL2 SDF SMILES Flexibase

53334154

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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)	3.19	5.59	-7.01	1	4	0	48	292.375	4	↓ MOL2 SDF SMILES Flexibase

62613569

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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)	2.53	6.06	-46.01	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.79	-9.91	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

62613573

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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)	2.53	5.32	-41.03	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.01	-9.11	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

62613575

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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)	2.53	5.32	-40.88	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.07	-7.22	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

62613578

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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)	2.53	6.07	-46.04	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.8	-8.23	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

62614316

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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)	1.62	4.36	-51.4	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.33	-10.92	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

62614319

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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)	1.62	3.59	-46.33	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.62	-7.21	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

62614323

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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)	1.62	3.59	-46.05	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.51	-9.36	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

62614326

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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)	1.62	4.37	-51.37	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.35	-9.52	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

62652810

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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)	2.12	3.5	-11.7	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

62652812

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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)	2.12	3.67	-9.51	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

62652815

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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)	2.12	3.65	-9.32	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

62652816

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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)	2.12	3.5	-12.09	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

54932650

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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)	2.56	6.05	-44.03	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.78	-4.44	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

54932651

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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)	2.56	5.32	-41.06	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.01	-4.08	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

54932652

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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)	2.56	5.32	-41.22	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.07	-3.45	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

54932653

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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)	2.56	6.08	-44	2	4	1	44	300.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	4.81	-3.71	1	4	0	40	299.317	3	↓ MOL2 SDF SMILES Flexibase

54932893

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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	4.37	-49.7	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.35	-5	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

54932894

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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	3.59	-46.46	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.57	-3.58	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

54932895

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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	3.58	-46.37	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.51	-4.05	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

54932896

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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	4.38	-49.92	3	4	1	55	286.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.36	-4.23	2	4	0	54	285.29	2	↓ MOL2 SDF SMILES Flexibase

54933661

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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)	2.14	3.5	-5.72	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

54933662

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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)	2.14	3.69	-5.27	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

54933663

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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)	2.14	3.65	-5.42	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

54933664

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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)	2.14	3.51	-5.78	1	4	0	48	286.274	2	↓ MOL2 SDF SMILES Flexibase

70095012

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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)	1.32	3.96	-46.66	3	5	1	65	294.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.92	-6.91	2	5	0	63	293.363	4	↓ MOL2 SDF SMILES Flexibase

70095013

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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)	1.32	3.18	-43.54	3	5	1	65	294.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.17	-5.77	2	5	0	63	293.363	4	↓ MOL2 SDF SMILES Flexibase

70095014

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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)	1.32	3.18	-43.42	3	5	1	65	294.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.11	-6.59	2	5	0	63	293.363	4	↓ MOL2 SDF SMILES Flexibase

70095015

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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)	1.32	3.94	-45.97	3	5	1	65	294.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	2.98	-6.88	2	5	0	63	293.363	4	↓ MOL2 SDF SMILES Flexibase

70095801

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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)	1.82	3.1	-8.54	1	5	0	57	294.347	4	↓ MOL2 SDF SMILES Flexibase

70095802

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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)	1.82	3.28	-7.94	1	5	0	57	294.347	4	↓ MOL2 SDF SMILES Flexibase

70095803

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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)	1.82	3.24	-8.3	1	5	0	57	294.347	4	↓ MOL2 SDF SMILES Flexibase

70095804

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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)	1.82	3.1	-8.93	1	5	0	57	294.347	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44156
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 = 44156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44156&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": "44156"        

    });
</script>

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