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ZINC Item

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53884072

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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)	1.00	2.15	-54.26	2	4	1	59	262.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	-0	-10.95	1	4	0	58	261.387	3	↓ MOL2 SDF SMILES Flexibase

53884074

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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)	1.00	2.58	-48.67	2	4	1	59	262.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	1.2	-11.07	1	4	0	58	261.387	3	↓ MOL2 SDF SMILES Flexibase

53884076

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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)	1.01	2.73	-53.32	2	4	1	59	276.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	0.77	-10.79	1	4	0	58	275.414	3	↓ MOL2 SDF SMILES Flexibase

53884077

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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)	1.01	2.54	-54.89	2	4	1	59	276.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	0.31	-11.03	1	4	0	58	275.414	3	↓ MOL2 SDF SMILES Flexibase

53884080

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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)	1.01	3.2	-48.67	2	4	1	59	276.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.49	-10.89	1	4	0	58	275.414	3	↓ MOL2 SDF SMILES Flexibase

53884081

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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)	1.01	2.97	-48.72	2	4	1	59	276.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.26	-10.83	1	4	0	58	275.414	3	↓ MOL2 SDF SMILES Flexibase

53884082

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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)	1.69	3.42	-54.66	2	4	1	59	290.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	1.19	-10.97	1	4	0	58	289.441	4	↓ MOL2 SDF SMILES Flexibase

53884085

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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)	1.69	3.58	-48.4	2	4	1	59	290.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	1.85	-10.77	1	4	0	58	289.441	4	↓ MOL2 SDF SMILES Flexibase

53884087

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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)	1.69	3.25	-53.58	2	4	1	59	290.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	1.34	-11.62	1	4	0	58	289.441	4	↓ MOL2 SDF SMILES Flexibase

53884089

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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)	1.69	3.05	-57.29	2	4	1	59	290.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	1.1	-12.3	1	4	0	58	289.441	4	↓ MOL2 SDF SMILES Flexibase

53884091

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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)	2.25	4.14	-53.64	2	4	1	59	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.18	-10.61	1	4	0	58	303.468	5	↓ MOL2 SDF SMILES Flexibase

53884093

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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)	2.25	4.33	-48.59	2	4	1	59	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.61	-10.69	1	4	0	58	303.468	5	↓ MOL2 SDF SMILES Flexibase

53884095

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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)	2.25	4.61	-48.87	2	4	1	59	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.89	-10.86	1	4	0	58	303.468	5	↓ MOL2 SDF SMILES Flexibase

53884097

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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)	2.25	3.82	-57.56	2	4	1	59	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	1.59	-11.79	1	4	0	58	303.468	5	↓ MOL2 SDF SMILES Flexibase

53884099

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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)	2.33	4.16	-54.96	2	4	1	59	318.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	1.93	-10.77	1	4	0	58	317.495	4	↓ MOL2 SDF SMILES Flexibase

53884101

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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)	2.33	4.31	-49.08	2	4	1	59	318.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	2.59	-10.64	1	4	0	58	317.495	4	↓ MOL2 SDF SMILES Flexibase

53884103

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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)	2.33	4.58	-49.54	2	4	1	59	318.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	2.86	-10.81	1	4	0	58	317.495	4	↓ MOL2 SDF SMILES Flexibase

53884105

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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)	2.33	3.81	-57.96	2	4	1	59	318.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	1.85	-11.91	1	4	0	58	317.495	4	↓ MOL2 SDF SMILES Flexibase

36869762

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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)	0.94	0.07	-59.06	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase

36869763

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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)	0.94	0.82	-63.7	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase

36870206

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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)	1.25	0.57	-53.73	3	4	1	65	261.411	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	2.57	-145.56	4	4	2	66	262.419	3	↓ MOL2 SDF SMILES Flexibase

36870207

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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)	1.25	0.59	-54.52	3	4	1	65	261.411	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	2.51	-146.29	4	4	2	66	262.419	3	↓ MOL2 SDF SMILES Flexibase

52336364

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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)	2.77	4.41	-55.61	2	3	1	51	260.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	3.58	-9.75	1	3	0	46	259.415	4	↓ MOL2 SDF SMILES Flexibase

52336367

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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)	2.77	4.45	-55.65	2	3	1	51	260.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	3.61	-9.71	1	3	0	46	259.415	4	↓ MOL2 SDF SMILES Flexibase

52336370

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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)	2.77	4.33	-55.66	2	3	1	51	260.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	3.49	-10.56	1	3	0	46	259.415	4	↓ MOL2 SDF SMILES Flexibase

52336372

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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)	2.77	4.01	-54.55	2	3	1	51	260.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	3.53	-10.41	1	3	0	46	259.415	4	↓ MOL2 SDF SMILES Flexibase

52336811

Analogs

42579056
42579059
42579062

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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	0.95	-50.49	3	4	1	71	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	-0.04	-10.6	2	4	0	66	261.387	3	↓ MOL2 SDF SMILES Flexibase

52336814

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42579056
42579059
42579062

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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	0.96	-50.97	3	4	1	71	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	0	-10.67	2	4	0	66	261.387	3	↓ MOL2 SDF SMILES Flexibase

52336818

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42579056
42579059
42579062

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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	0.4	-55.11	3	4	1	71	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	-0.49	-12.24	2	4	0	66	261.387	3	↓ MOL2 SDF SMILES Flexibase

52336820

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42579056
42579059
42579062

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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	0.35	-55.07	3	4	1	71	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	-0.7	-12.3	2	4	0	66	261.387	3	↓ MOL2 SDF SMILES Flexibase

52338610

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42579056
42579059
42579062

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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)	1.86	1.26	-48.75	3	4	1	71	276.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	0.73	-10.38	2	4	0	66	275.414	4	↓ MOL2 SDF SMILES Flexibase

52338613

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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)	1.86	1.77	-49.82	3	4	1	71	276.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	0.82	-10.41	2	4	0	66	275.414	4	↓ MOL2 SDF SMILES Flexibase

52338614

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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)	1.86	1.03	-53.36	3	4	1	71	276.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	0.22	-11.99	2	4	0	66	275.414	4	↓ MOL2 SDF SMILES Flexibase

52338617

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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)	1.86	0.91	-54.03	3	4	1	71	276.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	0.37	-12.05	2	4	0	66	275.414	4	↓ MOL2 SDF SMILES Flexibase

62962602

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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)	1.03	1.8	-61.76	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	2.81	-48.53	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	1.42	-10.71	2	4	0	63	274.43	4	↓ MOL2 SDF SMILES Flexibase

62962603

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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)	1.03	1.2	-63.58	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	2.59	-47.48	3	4	1	65	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	0.88	-9.67	2	4	0	63	274.43	4	↓ MOL2 SDF SMILES Flexibase

37276278

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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)	2.68	4.04	-52.25	2	3	1	51	260.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	2.98	-10.44	1	3	0	46	259.415	3	↓ MOL2 SDF SMILES Flexibase

37276280

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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)	2.68	4.01	-51.85	2	3	1	51	260.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.16	-10.42	1	3	0	46	259.415	3	↓ MOL2 SDF SMILES Flexibase

37276282

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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)	2.68	3.96	-54.84	2	3	1	51	260.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.01	-9.91	1	3	0	46	259.415	3	↓ MOL2 SDF SMILES Flexibase

37276284

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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)	2.68	3.88	-52.38	2	3	1	51	260.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.09	-9.98	1	3	0	46	259.415	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5167
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 = 5167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5167&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": "5167"        

    });
</script>

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