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ZINC Item

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55089228

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)	3.44	7.5	-6.49	1	3	0	41	309.475	6	↓ MOL2 SDF SMILES Flexibase

55568909

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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)	3.78	9.22	-13.09	1	4	0	49	350.528	5	↓ MOL2 SDF SMILES Flexibase

48783609

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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)	4.33	8.67	-5.45	1	2	0	29	293.476	4	↓ MOL2 SDF SMILES Flexibase

48790658

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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)	2.06	5.71	-14.15	2	4	0	58	294.42	4	↓ MOL2 SDF SMILES Flexibase

48793845

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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)	2.58	5.49	-13.53	2	4	0	58	359.289	4	↓ MOL2 SDF SMILES Flexibase

37821264

Analogs

48755792
48755796
35736788
35736789
32841971

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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)	2.91	5.22	-46.42	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.97	-6.39	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

37821265

Analogs

48755792
48755796
35736788
35736789
32841971

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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)	2.91	5.21	-49.35	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.96	-6.23	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

37821354

Analogs

32841972
32841971
12886596

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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)	1.70	5.29	-40.76	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase

37821355

Analogs

32841972
32841971
12886596

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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)	1.70	5.16	-41.4	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase

37821962

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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)	3.13	6.05	-49.56	3	3	1	48	281.445	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.8	-6.5	2	3	0	46	280.437	3	↓ MOL2 SDF SMILES Flexibase

37821963

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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)	3.13	6.06	-46.34	3	3	1	48	281.445	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.8	-6.54	2	3	0	46	280.437	3	↓ MOL2 SDF SMILES Flexibase

37822050

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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	5.99	-41.38	3	3	1	48	281.445	3	↓ MOL2 SDF SMILES Flexibase

37822051

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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	6.11	-40.82	3	3	1	48	281.445	3	↓ MOL2 SDF SMILES Flexibase

49529764

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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)	3.18	7.74	-55.86	1	4	-1	69	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.21	-8.68	2	4	0	66	295.404	5	↓ MOL2 SDF SMILES Flexibase

49529765

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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)	3.18	7.59	-56.72	1	4	-1	69	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.18	-9.48	2	4	0	66	295.404	5	↓ MOL2 SDF SMILES Flexibase

49529766

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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)	3.18	8.59	-56.03	1	4	-1	69	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.57	-9.36	2	4	0	66	295.404	5	↓ MOL2 SDF SMILES Flexibase

49529767

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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)	3.18	8.47	-53.53	1	4	-1	69	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.46	-8.48	2	4	0	66	295.404	5	↓ MOL2 SDF SMILES Flexibase

49532138

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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)	1.96	4.67	-48.19	4	3	1	57	267.418	4	↓ MOL2 SDF SMILES Flexibase

49532139

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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)	1.96	4.67	-48.17	4	3	1	57	267.418	4	↓ MOL2 SDF SMILES Flexibase

49532166

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)	3.17	4.59	-48.25	4	3	1	57	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	4.33	-3.84	3	3	0	55	266.41	4	↓ MOL2 SDF SMILES Flexibase

49532167

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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)	3.17	4.6	-48.24	4	3	1	57	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	4.33	-3.93	3	3	0	55	266.41	4	↓ MOL2 SDF SMILES Flexibase

37827695

Analogs

28901055
28901035

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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)	3.16	8.8	-54.4	0	4	-1	60	314.814	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.32	-9.65	1	4	0	58	315.822	4	↓ MOL2 SDF SMILES Flexibase

37827696

Analogs

28901055
28901035

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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)	3.16	9.73	-58.28	0	4	-1	60	314.814	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.7	-10.99	1	4	0	58	315.822	4	↓ MOL2 SDF SMILES Flexibase

37827697

Analogs

28901055
28901035

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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)	3.16	8.98	-57.47	0	4	-1	60	314.814	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.49	-9.72	1	4	0	58	315.822	4	↓ MOL2 SDF SMILES Flexibase

37827698

Analogs

28901055
28901035

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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)	3.16	9.51	-57.37	0	4	-1	60	314.814	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.46	-11.11	1	4	0	58	315.822	4	↓ MOL2 SDF SMILES Flexibase

37827783

Analogs

28900980
28900961

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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)	3.67	9.82	-54.78	0	4	-1	60	373.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.36	-9.21	1	4	0	58	374.3	5	↓ MOL2 SDF SMILES Flexibase

37827784

Analogs

28900980
28900961

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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)	3.67	10.64	-56.53	0	4	-1	60	373.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.55	-10.16	1	4	0	58	374.3	5	↓ MOL2 SDF SMILES Flexibase

37827785

Analogs

28900980
28900961

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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)	3.67	10.01	-57.95	0	4	-1	60	373.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.52	-9.41	1	4	0	58	374.3	5	↓ MOL2 SDF SMILES Flexibase

37827786

Analogs

28900980
28900961

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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)	3.67	10.43	-55.63	0	4	-1	60	373.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.33	-10.14	1	4	0	58	374.3	5	↓ MOL2 SDF SMILES Flexibase

37828729

Analogs

28901135

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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)	2.74	8.71	-55.15	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.11	-9.71	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37828730

Analogs

28901135

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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)	2.74	9.52	-62.74	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.48	-13.84	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37828731

Analogs

28901135

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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)	2.74	8.88	-58.38	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.28	-9.85	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37828732

Analogs

28901135

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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)	2.74	9.28	-61.72	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.23	-13.75	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37828780

Analogs

35123311
35123313
35123315
35123317

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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)	2.74	9.1	-58.01	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.63	-10.57	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37828781

Analogs

35123311
35123313
35123315
35123317

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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)	2.74	9.92	-59.46	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.82	-11.43	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37828782

Analogs

35123311
35123313
35123315
35123317

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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)	2.74	9.28	-61.35	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.79	-10.72	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37828783

Analogs

35123311
35123313
35123315
35123317

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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)	2.74	9.7	-58.4	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.6	-11.35	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37832446

Analogs

48641894
55149797

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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)	3.10	8.78	-57.74	0	4	-1	60	359.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.31	-11.38	1	4	0	58	360.273	4	↓ MOL2 SDF SMILES Flexibase

37832447

Analogs

48641894
55149797

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)	3.10	9.72	-61.96	0	4	-1	60	359.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.68	-12.85	1	4	0	58	360.273	4	↓ MOL2 SDF SMILES Flexibase

37832448

Analogs

48641894
55149797

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)	3.10	8.97	-61.11	0	4	-1	60	359.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.48	-11.47	1	4	0	58	360.273	4	↓ MOL2 SDF SMILES Flexibase

37832449

Analogs

48641894
55149797

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)	3.10	9.49	-60.95	0	4	-1	60	359.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	7.44	-12.86	1	4	0	58	360.273	4	↓ MOL2 SDF SMILES Flexibase

37835161

Analogs

35135290
35135291
35135288
35135289
35148527

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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	8.51	-58.18	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.14	-11.15	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37835162

Analogs

35135290
35135291
35135288
35135289
35148527

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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	8.35	-56.6	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	6.9	-11.31	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37835163

Analogs

35135290
35135291
35135288
35135289
35148527

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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	9.39	-60.01	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.37	-12.04	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37835164

Analogs

35135290
35135291
35135288
35135289
35148527

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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	9.4	-58.31	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.38	-11.07	1	4	0	58	295.404	4	↓ MOL2 SDF SMILES Flexibase

37835325

Analogs

35135288
35135289
35135290
35135291

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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)	3.14	9.18	-56.74	0	4	-1	60	308.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	7.75	-11.4	1	4	0	58	309.431	4	↓ MOL2 SDF SMILES Flexibase

37835326

Analogs

35135288
35135289
35135290
35135291

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)	3.14	9.34	-58.51	0	4	-1	60	308.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	7.96	-11.32	1	4	0	58	309.431	4	↓ MOL2 SDF SMILES Flexibase

37835327

Analogs

35135288
35135289
35135290
35135291

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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)	3.14	10.24	-58.61	0	4	-1	60	308.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.21	-11.27	1	4	0	58	309.431	4	↓ MOL2 SDF SMILES Flexibase

37835328

Analogs

35135288
35135289
35135290
35135291

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)	3.14	10.22	-60.64	0	4	-1	60	308.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.19	-12.4	1	4	0	58	309.431	4	↓ MOL2 SDF SMILES Flexibase

49543388

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)	3.74	8.49	-56.36	1	4	-1	69	308.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	7.53	-11.19	2	4	0	66	309.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27541
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 = 27541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27541&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": "27541"        

    });
</script>

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