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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36754191

Analogs

44514316
44514318
49587257
49587259
1604370

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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	-0.67	-46.67	4	5	1	69	200.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.91	-0.35	-116.55	5	5	2	70	201.27	2	↓ MOL2 SDF SMILES Flexibase

36754193

Analogs

44514316
44514318
49587257
49587259
1604370

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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	-0.67	-46.52	4	5	1	69	200.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.91	-0.34	-116.11	5	5	2	70	201.27	2	↓ MOL2 SDF SMILES Flexibase

62844371

Analogs

42717099
42717101

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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)	0.09	3.2	-74.51	2	6	0	83	242.275	3	↓ MOL2 SDF SMILES Flexibase

62844372

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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)	0.09	3.24	-74.71	2	6	0	83	242.275	3	↓ MOL2 SDF SMILES Flexibase

62846639

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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)	0.42	3.77	-49.34	2	6	0	83	256.302	4	↓ MOL2 SDF SMILES Flexibase

62846640

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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)	0.42	3.77	-49.47	2	6	0	83	256.302	4	↓ MOL2 SDF SMILES Flexibase

62847249

Analogs

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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)	0.98	4.47	-74.67	2	6	0	83	270.329	5	↓ MOL2 SDF SMILES Flexibase

62847250

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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)	0.98	4.46	-74.09	2	6	0	83	270.329	5	↓ MOL2 SDF SMILES Flexibase

62876712

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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)	0.09	3.41	-62.67	2	6	0	83	242.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	1.56	-55.08	1	6	-1	82	241.267	3	↓ MOL2 SDF SMILES Flexibase

62876713

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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)	0.09	3.35	-60.32	2	6	0	83	242.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.09	1.45	-54.61	1	6	-1	82	241.267	3	↓ MOL2 SDF SMILES Flexibase

62877603

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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)	0.42	3.91	-56.33	2	6	0	83	256.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.3	-60	1	6	-1	82	255.294	4	↓ MOL2 SDF SMILES Flexibase

62877604

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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)	0.42	4.01	-59.1	2	6	0	83	256.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.34	-61.89	1	6	-1	82	255.294	4	↓ MOL2 SDF SMILES Flexibase

62878204

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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)	0.98	4.65	-61.44	2	6	0	83	270.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.81	-54.39	1	6	-1	82	269.321	5	↓ MOL2 SDF SMILES Flexibase

62878205

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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)	0.98	4.58	-58.82	2	6	0	83	270.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.68	-53.85	1	6	-1	82	269.321	5	↓ MOL2 SDF SMILES Flexibase

69720059

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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)	-0.43	0.31	-44.19	4	5	1	69	214.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	0.67	-122.46	5	5	2	70	215.297	2	↓ MOL2 SDF SMILES Flexibase

69720061

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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)	-0.43	-0.05	-45.55	4	5	1	69	214.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	0.25	-125.79	5	5	2	70	215.297	2	↓ MOL2 SDF SMILES Flexibase

69721118

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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)	-0.20	0.9	-123.08	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	-1.21	-59.59	4	5	1	69	228.316	4	↓ MOL2 SDF SMILES Flexibase

69721120

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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)	-0.20	0.83	-117.65	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	-1.37	-54.21	4	5	1	69	228.316	4	↓ MOL2 SDF SMILES Flexibase

69723092

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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)	-0.14	0.48	-132.18	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	-0.97	-59.06	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69723094

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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)	-0.14	0.76	-124.26	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	-1.02	-46.46	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69723095

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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)	-0.14	0.85	-137.38	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	-0.87	-57.84	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69723097

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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)	-0.14	0.47	-114.89	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	-1.12	-49.84	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69724450

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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)	-0.33	1	-106.89	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase

69724452

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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)	-0.33	0.98	-107.93	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase

69727111

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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)	-0.23	0.74	-132.51	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	-0.99	-60.85	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69727114

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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)	-0.23	1.08	-138.29	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.23	-0.81	-58.6	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69729185

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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)	-0.27	0.54	-112.93	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.64	-52.85	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69729186

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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)	-0.27	0.85	-114.08	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.32	-52.98	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69729187

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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)	-0.27	0.92	-107.27	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.2	-46.53	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69729189

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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)	-0.27	0.58	-112.92	5	5	2	70	229.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.53	-51.68	4	5	1	69	228.316	3	↓ MOL2 SDF SMILES Flexibase

69730033

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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)	-0.14	1	-105.1	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase

69730037

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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)	-0.14	1.03	-104.62	5	5	2	70	229.324	4	↓ MOL2 SDF SMILES Flexibase

70189860

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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)	0.84	2.88	-101.5	4	5	2	59	243.351	5	↓ MOL2 SDF SMILES Flexibase

70189861

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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)	0.84	2.91	-100.41	4	5	2	59	243.351	5	↓ MOL2 SDF SMILES Flexibase

70193942

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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)	0.78	2.78	-118.82	4	5	2	59	243.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	1.23	-54.84	3	5	1	58	242.343	5	↓ MOL2 SDF SMILES Flexibase

70193944

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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)	0.78	2.7	-114.19	4	5	2	59	243.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	0.52	-49.24	3	5	1	58	242.343	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110266
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 = 110266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110266&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
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