ZINC 12

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ZINC Item

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52867295

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)	1.07	5.27	-46.5	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.88	-15.71	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52867296

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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)	1.07	5.33	-49.92	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.89	-16.26	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52867299

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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)	1.07	5.33	-45.99	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.2	-16.8	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52867302

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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)	1.07	5.36	-45.28	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.23	-15.39	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52867658

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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)	1.80	6.6	-51.43	1	5	1	59	331.502	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.47	-16.32	0	5	0	58	330.494	6	↓ MOL2 SDF SMILES Flexibase

52867660

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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)	1.80	6.62	-53.88	1	5	1	59	331.502	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.48	-17.18	0	5	0	58	330.494	6	↓ MOL2 SDF SMILES Flexibase

52869955

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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)	2.28	7.2	-51.94	1	5	1	59	345.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.05	-16.27	0	5	0	58	344.521	6	↓ MOL2 SDF SMILES Flexibase

52869956

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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)	2.28	7.22	-54.31	1	5	1	59	345.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.06	-17.15	0	5	0	58	344.521	6	↓ MOL2 SDF SMILES Flexibase

52869959

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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)	2.28	7.2	-51.54	1	5	1	59	345.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.43	-15.8	0	5	0	58	344.521	6	↓ MOL2 SDF SMILES Flexibase

52869962

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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)	2.28	7.22	-53.98	1	5	1	59	345.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.44	-16.75	0	5	0	58	344.521	6	↓ MOL2 SDF SMILES Flexibase

52873179

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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)	1.07	5.3	-47.12	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.89	-15.82	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52873181

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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)	1.07	5.36	-50.48	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.24	-16.96	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52873183

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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)	1.07	5.37	-46.95	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.22	-16.84	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

52873186

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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)	1.07	5.39	-46.2	1	5	1	59	317.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.25	-15.41	0	5	0	58	316.467	4	↓ MOL2 SDF SMILES Flexibase

36753876

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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)	-1.14	-0.26	-53.89	3	6	1	85	304.436	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.14	1.93	-121.79	4	6	2	87	305.444	4	↓ MOL2 SDF SMILES Flexibase

36753878

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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)	-1.14	-0.26	-54.88	3	6	1	85	304.436	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.14	1.93	-121.16	4	6	2	87	305.444	4	↓ MOL2 SDF SMILES Flexibase

36754231

Analogs

44513893
44513895
44513897
44513899
9575337

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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	-1.65	-54.34	4	6	1	94	310.827	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	0.52	-120	5	6	2	95	311.835	3	↓ MOL2 SDF SMILES Flexibase

36754232

Analogs

44513893
44513895
44513897
44513899
9575337

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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	-2.37	-53.6	4	6	1	94	310.827	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	-0.19	-119.33	5	6	2	95	311.835	3	↓ MOL2 SDF SMILES Flexibase

36754234

Analogs

44513893
44513895
44513897
44513899
9575337

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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	-2.39	-57.84	4	6	1	94	310.827	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	-0.2	-126.43	5	6	2	95	311.835	3	↓ MOL2 SDF SMILES Flexibase

36754236

Analogs

44513893
44513895
44513897
44513899

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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	-2.26	-54.09	4	6	1	94	310.827	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.94	-0.08	-119.88	5	6	2	95	311.835	3	↓ MOL2 SDF SMILES Flexibase

36754595

Analogs

37308308
44513769
44513770
48376019
48376020

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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)	-0.82	-2.49	-53.94	4	6	1	94	290.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.82	-0.3	-123.05	5	6	2	95	291.417	3	↓ MOL2 SDF SMILES Flexibase

36754598

Analogs

37308308
44513769
44513770
48376019
48376020

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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)	-0.82	-2.45	-53.43	4	6	1	94	290.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.82	-0.26	-120.33	5	6	2	95	291.417	3	↓ MOL2 SDF SMILES Flexibase

36754701

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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)	-1.26	-2.96	-57.23	4	6	1	94	276.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.26	-0.78	-123.69	5	6	2	95	277.39	3	↓ MOL2 SDF SMILES Flexibase

36754703

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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)	-1.26	-2.94	-56.2	4	6	1	94	276.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.26	-0.75	-122.86	5	6	2	95	277.39	3	↓ MOL2 SDF SMILES Flexibase

36754818

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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)	-1.52	-1.25	-56.49	3	6	1	85	290.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.52	0.95	-123.12	4	6	2	87	291.417	3	↓ MOL2 SDF SMILES Flexibase

36754820

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)	-1.52	-1.24	-55.53	3	6	1	85	290.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.52	0.96	-122.59	4	6	2	87	291.417	3	↓ MOL2 SDF SMILES Flexibase

62844488

Analogs

32198588
32198592

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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	2.82	-79.27	2	7	0	108	318.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	0.65	-64.31	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62844489

Analogs

32198588
32198592

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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	2.81	-78.17	2	7	0	108	318.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	0.65	-63.11	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62877022

Analogs

32198596
32198601

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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	3	-61.71	2	7	0	108	318.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.21	-56.21	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62877023

Analogs

32198596
32198601

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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	2.97	-61.28	2	7	0	108	318.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.18	-56.2	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

70188293

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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)	-0.18	1.9	-107.6	5	6	2	95	339.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-0.27	-55.31	4	6	1	94	338.881	5	↓ MOL2 SDF SMILES Flexibase

70188294

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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)	-0.18	1.18	-106.84	5	6	2	95	339.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-0.99	-54.37	4	6	1	94	338.881	5	↓ MOL2 SDF SMILES Flexibase

70188295

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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)	-0.18	1.17	-113.4	5	6	2	95	339.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-1.01	-58.1	4	6	1	94	338.881	5	↓ MOL2 SDF SMILES Flexibase

70188296

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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)	-0.18	1.3	-106.94	5	6	2	95	339.889	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-0.87	-54.41	4	6	1	94	338.881	5	↓ MOL2 SDF SMILES Flexibase

70188412

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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)	-0.76	2.33	-112.25	4	6	2	87	319.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	0.14	-58.6	3	6	1	85	318.463	5	↓ MOL2 SDF SMILES Flexibase

70188413

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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)	-0.76	2.33	-111.49	4	6	2	87	319.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	0.14	-57.52	3	6	1	85	318.463	5	↓ MOL2 SDF SMILES Flexibase

70188421

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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)	-0.50	0.6	-113.11	5	6	2	95	305.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	-1.57	-59.54	4	6	1	94	304.436	5	↓ MOL2 SDF SMILES Flexibase

70188422

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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)	-0.50	0.62	-112.4	5	6	2	95	305.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	-1.56	-58.72	4	6	1	94	304.436	5	↓ MOL2 SDF SMILES Flexibase

70188542

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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)	-0.05	1.07	-111.61	5	6	2	95	319.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-1.11	-55.7	4	6	1	94	318.463	5	↓ MOL2 SDF SMILES Flexibase

70188543

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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)	-0.05	1.11	-109.14	5	6	2	95	319.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	-1.07	-55.32	4	6	1	94	318.463	5	↓ MOL2 SDF SMILES Flexibase

70189882

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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)	0.48	2.49	-108.56	4	6	2	84	319.471	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	0.32	-53.09	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase

70189883

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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)	0.48	2.5	-107.92	4	6	2	84	319.471	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	0.33	-52.42	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase

70193997

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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	0.87	-57.92	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase

70193998

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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	0.28	-59.52	3	6	1	83	318.463	6	↓ MOL2 SDF SMILES Flexibase

37308308

Analogs

42163314
42163316
36754595
36754598
37014326

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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)	1.15	2.97	-44.91	2	5	1	68	289.421	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28766
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 = 28766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28766&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": "28766"        

    });
</script>

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