ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

708

Analogs

4098694
31861352

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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)	2.32	0.86	-41.61	2	6	1	77	338.424	8	↓ MOL2 SDF SMILES Flexibase

49628898

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)	-0.02	3.63	-45.26	3	5	1	67	286.355	2	↓ MOL2 SDF SMILES Flexibase

49628899

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)	-0.02	3.3	-46.15	3	5	1	67	286.355	2	↓ MOL2 SDF SMILES Flexibase

49629713

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)	-0.58	4.34	-93.32	5	5	2	74	286.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	3.93	-43.11	4	5	1	72	285.371	2	↓ MOL2 SDF SMILES Flexibase

49629715

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)	-0.58	4.01	-94.02	5	5	2	74	286.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	3.6	-44.03	4	5	1	72	285.371	2	↓ MOL2 SDF SMILES Flexibase

61701004

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)	3.34	8.31	-45.49	2	5	1	62	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.89	-6.41	1	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

61701005

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)	3.34	8.03	-44.61	2	5	1	62	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.52	-6.8	1	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

61701729

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)	2.86	5.62	-35.53	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	3.2	-2.96	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase

61701730

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)	2.86	5.34	-35.03	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	2.83	-3.02	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase

44826051

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	3.02	7.57	-39.33	2	4	1	57	278.42	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.61	-42.63	1	4	0	64	277.412	6	↓ MOL2 SDF SMILES Flexibase

44826052

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	3.02	7.23	-39.25	2	4	1	57	278.42	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.32	-42.56	1	4	0	64	277.412	6	↓ MOL2 SDF SMILES Flexibase

44826053

Analogs

14420466
14420468
14420470
14420471

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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)	0.99	5.22	-40.71	2	4	1	57	222.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	3.56	-38.34	1	4	0	64	221.304	3	↓ MOL2 SDF SMILES Flexibase

44826054

Analogs

14420466
14420468
14420470
14420471

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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)	0.99	5.22	-40.39	2	4	1	57	222.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	3.56	-38.63	1	4	0	64	221.304	3	↓ MOL2 SDF SMILES Flexibase

44826055

Analogs

14420466
14420468
14420470
14420471

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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)	0.99	4.9	-41.17	2	4	1	57	222.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.85	-38.82	1	4	0	64	221.304	3	↓ MOL2 SDF SMILES Flexibase

44826056

Analogs

14420466
14420468
14420470
14420471

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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)	0.99	4.9	-40.48	2	4	1	57	222.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.85	-38.36	1	4	0	64	221.304	3	↓ MOL2 SDF SMILES Flexibase

44826057

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	1.55	6	-40.86	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.33	-38.17	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44826058

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	1.55	6	-40.52	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.33	-38.48	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44826059

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	1.55	5.68	-41.31	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.63	-38.61	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44826060

Analogs

14420470
14420466
14420468
14420471
44767436

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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)	1.55	5.68	-40.62	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.63	-38.19	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44826061

Analogs

49570163
49570164
49570165
49570166
14420466

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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)	1.99	5.77	-40.13	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.12	-37.09	1	4	0	64	235.331	3	↓ MOL2 SDF SMILES Flexibase

44826062

Analogs

49570163
49570164
49570165
49570166
14420466

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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)	1.99	5.77	-39.81	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.13	-37.36	1	4	0	64	235.331	3	↓ MOL2 SDF SMILES Flexibase

44826063

Analogs

49570163
49570164
49570165
49570166
14420466

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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)	1.99	5.45	-40.47	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.41	-37.49	1	4	0	64	235.331	3	↓ MOL2 SDF SMILES Flexibase

44826064

Analogs

49570163
49570164
49570165
49570166
14420466

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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)	1.99	5.45	-39.82	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.41	-37.06	1	4	0	64	235.331	3	↓ MOL2 SDF SMILES Flexibase

44826065

Analogs

65399105
36259405
36259400
36259402
36259397

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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)	1.92	8.18	-42.19	2	4	1	57	284.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.52	-38.59	1	4	0	64	283.375	4	↓ MOL2 SDF SMILES Flexibase

44826066

Analogs

65399105
36259405
36259400
36259402
36259397

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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)	1.92	8.18	-41.84	2	4	1	57	284.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.52	-38.82	1	4	0	64	283.375	4	↓ MOL2 SDF SMILES Flexibase

44826067

Analogs

65399105
36259405
36259400
36259402
36259397

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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)	1.92	7.86	-42.55	2	4	1	57	284.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.81	-38.94	1	4	0	64	283.375	4	↓ MOL2 SDF SMILES Flexibase

44826068

Analogs

65399105
36259405
36259400
36259402
36259397

Draw Identity 99% 90% 80% 70%

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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)	1.92	7.86	-41.85	2	4	1	57	284.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.81	-38.53	1	4	0	64	283.375	4	↓ MOL2 SDF SMILES Flexibase

44826069

Analogs

49570163
49570164
49570165
49570166

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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)	0.49	4.58	-48.81	2	4	1	57	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	3.05	-40.95	1	4	0	64	207.277	2	↓ MOL2 SDF SMILES Flexibase

44826070

Analogs

49570163
49570164
49570165
49570166

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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)	0.49	4.58	-48.78	2	4	1	57	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	3.05	-41.76	1	4	0	64	207.277	2	↓ MOL2 SDF SMILES Flexibase

44826071

Analogs

49570163
49570164
49570165
49570166

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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)	0.49	4.25	-50.11	2	4	1	57	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.34	-42.65	1	4	0	64	207.277	2	↓ MOL2 SDF SMILES Flexibase

44826072

Analogs

49570163
49570164
49570165
49570166

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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)	0.49	4.25	-50.08	2	4	1	57	208.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.34	-41.96	1	4	0	64	207.277	2	↓ MOL2 SDF SMILES Flexibase

52035865

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)	-0.29	3.87	-88.38	6	4	2	68	170.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.72	-32.5	5	4	1	67	169.252	2	↓ MOL2 SDF SMILES Flexibase

52035869

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)	-0.29	3.31	-87.7	6	4	2	68	170.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.75	-31	5	4	1	67	169.252	2	↓ MOL2 SDF SMILES Flexibase

52812758

Analogs

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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)	1.94	7.91	-43.1	2	6	1	75	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.48	-6.49	1	6	0	74	262.313	3	↓ MOL2 SDF SMILES Flexibase

52812759

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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)	1.94	7.62	-43.49	2	6	1	75	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.1	-6.15	1	6	0	74	262.313	3	↓ MOL2 SDF SMILES Flexibase

52813228

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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)	1.46	5.1	-34.42	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.67	-4.99	3	4	0	54	232.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.43	-82.86	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

52813229

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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)	1.46	4.8	-34.5	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.29	-4.64	3	4	0	54	232.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.14	-82.44	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

52814694

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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)	1.97	6.32	-44.15	2	4	1	42	253.757	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.9	-5.5	1	4	0	41	252.749	2	↓ MOL2 SDF SMILES Flexibase

52814695

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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)	1.97	6.03	-43.04	2	4	1	42	253.757	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.52	-5.94	1	4	0	41	252.749	2	↓ MOL2 SDF SMILES Flexibase

52831246

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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)	0.73	5.21	-87.34	3	4	2	43	206.293	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.61	-6.89	1	4	0	41	204.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	5.21	-85.07	3	4	2	43	206.293	2	↓ MOL2 SDF SMILES Flexibase

52831247

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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)	0.73	4.92	-86.94	3	4	2	43	206.293	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.23	-7.45	1	4	0	41	204.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	4.75	-42.15	2	4	1	42	205.285	2	↓ MOL2 SDF SMILES Flexibase

52832833

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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	6.42	-39.74	2	3	1	40	152.221	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.92	-4.32	1	3	0	39	151.213	1	↓ MOL2 SDF SMILES Flexibase

52832835

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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	6.04	-40.12	2	3	1	40	152.221	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.48	-3.74	1	3	0	39	151.213	1	↓ MOL2 SDF SMILES Flexibase

52832837

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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	6.08	-39.86	2	3	1	40	152.221	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.52	-4.41	1	3	0	39	151.213	1	↓ MOL2 SDF SMILES Flexibase

52832839

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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	6.29	-39.85	2	3	1	40	152.221	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.71	-4.4	1	3	0	39	151.213	1	↓ MOL2 SDF SMILES Flexibase

52836901

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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)	1.64	6.29	-41.19	2	4	1	42	253.757	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.86	-4.13	1	4	0	41	252.749	2	↓ MOL2 SDF SMILES Flexibase

52836905

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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)	1.64	6	-40.49	2	4	1	42	253.757	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.49	-4.27	1	4	0	41	252.749	2	↓ MOL2 SDF SMILES Flexibase

52841088

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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)	2.37	5.84	-48.21	4	6	1	88	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.43	-7.7	3	6	0	87	262.313	3	↓ MOL2 SDF SMILES Flexibase

52841090

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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)	2.37	5.55	-47.88	4	6	1	88	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.04	-7.64	3	6	0	87	262.313	3	↓ MOL2 SDF SMILES Flexibase

52854510

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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)	1.09	6.26	-45.8	3	4	1	48	243.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.84	-7.56	2	4	0	47	242.326	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6.75	-91.12	4	4	2	50	244.342	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 463
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 = 463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=463&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": "463"        

    });
</script>

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