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ZINC Item

Suppliers, Protomers, & Similar Substances

36967885

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)	2.68	8.87	-37.18	2	3	1	34	284.427	4	↓ MOL2 SDF SMILES Flexibase

36967887

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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	9.09	-38.74	2	3	1	34	284.427	4	↓ MOL2 SDF SMILES Flexibase

36967889

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)	2.68	9.13	-35.71	2	3	1	34	284.427	4	↓ MOL2 SDF SMILES Flexibase

36967891

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)	2.68	8.88	-37.96	2	3	1	34	284.427	4	↓ MOL2 SDF SMILES Flexibase

37087189

Analogs

30908623
30908622
30908544

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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)	2.30	6.01	-41.13	3	4	1	55	286.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.17	-104.14	4	4	2	56	287.407	3	↓ MOL2 SDF SMILES Flexibase

37087190

Analogs

30908623
30908622
30908544

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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)	2.30	5.27	-40.82	3	4	1	55	286.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.44	-104.34	4	4	2	56	287.407	3	↓ MOL2 SDF SMILES Flexibase

37087191

Analogs

30908623
30908622
30908544

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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)	2.30	5.19	-43.01	3	4	1	55	286.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.36	-104.82	4	4	2	56	287.407	3	↓ MOL2 SDF SMILES Flexibase

37087192

Analogs

30908623
30908622
30908544

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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)	2.30	6.07	-40.11	3	4	1	55	286.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.23	-103.15	4	4	2	56	287.407	3	↓ MOL2 SDF SMILES Flexibase

37087195

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)	1.35	4.09	-43.44	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase

37087196

Analogs

30908544
30908545
30908707
30908706

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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)	1.35	4.12	-43.87	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase

37087213

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)	1.29	8.06	-43.82	2	6	1	80	287.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.75	-11.83	1	6	0	76	286.335	4	↓ MOL2 SDF SMILES Flexibase

37087214

Analogs

31540515
24992772
24992770
24997490

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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)	1.29	8	-44.34	2	6	1	80	287.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.86	-10.92	1	6	0	76	286.335	4	↓ MOL2 SDF SMILES Flexibase

37087221

Analogs

37424417
37424419
53149335
53149338
30908548

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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)	2.70	7.81	-48.57	2	3	1	34	308.808	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.97	-114.89	3	3	2	36	309.816	3	↓ MOL2 SDF SMILES Flexibase

37087222

Analogs

37424417
37424419
53149335
53149338
30908548

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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)	2.70	8.61	-48.6	2	3	1	34	308.808	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.77	-113.21	3	3	2	36	309.816	3	↓ MOL2 SDF SMILES Flexibase

37087223

Analogs

37424417
37424419
53149335
53149338
30908548

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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)	2.70	8.61	-48.61	2	3	1	34	308.808	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.77	-113.33	3	3	2	36	309.816	3	↓ MOL2 SDF SMILES Flexibase

37087224

Analogs

53149335
53149338

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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)	2.70	7.82	-48.45	2	3	1	34	308.808	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.98	-114.8	3	3	2	36	309.816	3	↓ MOL2 SDF SMILES Flexibase

37087227

Analogs

37087228
37087251
37087252
37087270
37087272

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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)	1.63	7.54	-42.72	2	3	1	34	278.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.15	-8.63	1	3	0	30	277.318	3	↓ MOL2 SDF SMILES Flexibase

37087228

Analogs

37087251
37087252
37087270
37087272
37087273

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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)	1.63	7.56	-42.96	2	3	1	34	278.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.17	-6.84	1	3	0	30	277.318	3	↓ MOL2 SDF SMILES Flexibase

37087243

Analogs

42229421
42229425
35274126
35274125
30908602

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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)	2.76	9.32	-39.84	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	9.48	-102.95	3	3	2	36	285.435	3	↓ MOL2 SDF SMILES Flexibase

37087244

Analogs

42229421
42229425
35274126
35274125
30908602

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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)	2.76	8.45	-40.32	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.61	-104	3	3	2	36	285.435	3	↓ MOL2 SDF SMILES Flexibase

37087245

Analogs

42229421
42229425
35274126
35274125
30908602

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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)	2.76	8.5	-40.27	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.66	-103.93	3	3	2	36	285.435	3	↓ MOL2 SDF SMILES Flexibase

37087246

Analogs

42229421
42229425
35274126
35274125
30908602

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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)	2.76	9.25	-39.83	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	9.41	-103.09	3	3	2	36	285.435	3	↓ MOL2 SDF SMILES Flexibase

37087247

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)	1.76	7.74	-37.65	2	4	1	44	286.399	5	↓ MOL2 SDF SMILES Flexibase

37087248

Analogs

30908623
30908622
35274198

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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)	1.76	7.71	-37.81	2	4	1	44	286.399	5	↓ MOL2 SDF SMILES Flexibase

37087249

Analogs

30908602
30908603

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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	9.13	-41.99	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase

37087250

Analogs

30908602
30908603

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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	9.12	-41.91	2	3	1	34	284.427	3	↓ MOL2 SDF SMILES Flexibase

37087251

Analogs

35274068
35274070
37087228
37087227

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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)	1.61	7.47	-36.42	2	3	1	34	278.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.09	-9.26	1	3	0	30	277.318	3	↓ MOL2 SDF SMILES Flexibase

37087252

Analogs

35274068
35274070
37087228
37087227

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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)	1.61	7.49	-36.48	2	3	1	34	278.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	6.11	-8.13	1	3	0	30	277.318	3	↓ MOL2 SDF SMILES Flexibase

37087264

Analogs

30908622
30908623
30908560

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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)	1.31	4.65	-40.72	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	5.4	-35.58	2	4	0	57	257.337	3	↓ MOL2 SDF SMILES Flexibase

37087265

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)	1.31	4.67	-41.12	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	5.42	-34.85	2	4	0	57	257.337	3	↓ MOL2 SDF SMILES Flexibase

37087266

Analogs

30908576
30908577
30908605
30908604
30908568

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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	7.88	-44.2	2	3	1	34	335.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.04	-108.67	3	3	2	36	336.277	3	↓ MOL2 SDF SMILES Flexibase

37087267

Analogs

30908576
30908577
30908605
30908604
30908568

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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	8.67	-44.33	2	3	1	34	335.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.83	-107.01	3	3	2	36	336.277	3	↓ MOL2 SDF SMILES Flexibase

37087268

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)	2.74	8.68	-44.33	2	3	1	34	335.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.84	-107.21	3	3	2	36	336.277	3	↓ MOL2 SDF SMILES Flexibase

37087269

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)	2.74	7.88	-44.12	2	3	1	34	335.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.05	-108.61	3	3	2	36	336.277	3	↓ MOL2 SDF SMILES Flexibase

37087270

Analogs

35274068
35274070
37087227
37087228

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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)	2.17	7.38	-33.37	2	3	1	34	292.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.19	-7.81	1	3	0	30	291.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.54	-91.03	3	3	2	36	293.361	3	↓ MOL2 SDF SMILES Flexibase

37087271

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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)	2.17	8.13	-32.98	2	3	1	34	292.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.23	-7.7	1	3	0	30	291.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.29	-89.92	3	3	2	36	293.361	3	↓ MOL2 SDF SMILES Flexibase

37087272

Analogs

35274068
35274070
37087227
37087228

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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)	2.17	8.15	-32.97	2	3	1	34	292.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.44	-7.73	1	3	0	30	291.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.31	-89.91	3	3	2	36	293.361	3	↓ MOL2 SDF SMILES Flexibase

37087273

Analogs

35274068
35274070
37087227
37087228

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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)	2.17	7.36	-33.39	2	3	1	34	292.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	6.99	-8.81	1	3	0	30	291.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.52	-91.06	3	3	2	36	293.361	3	↓ MOL2 SDF SMILES Flexibase

37087274

Analogs

37087275
37087316
37087317
37087328
37087329

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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)	1.13	7.83	-55.02	2	4	1	58	267.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	6.44	-10.12	1	4	0	54	266.348	3	↓ MOL2 SDF SMILES Flexibase

37087275

Analogs

37087316
37087317
37051604
37051603
36991955

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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)	1.13	7.86	-55.1	2	4	1	58	267.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	6.46	-8.92	1	4	0	54	266.348	3	↓ MOL2 SDF SMILES Flexibase

37087276

Analogs

37424417
37424419
30908733
30908732
30908548

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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)	3.22	8.25	-40.47	2	3	1	34	325.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.85	-5.88	1	3	0	30	324.255	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.41	-103.21	3	3	2	36	326.271	3	↓ MOL2 SDF SMILES Flexibase

37087277

Analogs

37424417
37424419
30908733
30908732
30908548

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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)	3.22	9.06	-39.29	2	3	1	34	325.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.19	-6	1	3	0	30	324.255	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.22	-101.68	3	3	2	36	326.271	3	↓ MOL2 SDF SMILES Flexibase

37087278

Analogs

37424417
37424419
30908733
30908732
30908548

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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)	3.22	9.04	-39.46	2	3	1	34	325.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.09	-5.87	1	3	0	30	324.255	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.21	-101.95	3	3	2	36	326.271	3	↓ MOL2 SDF SMILES Flexibase

37087279

Analogs

37424417
37424419
30908733
30908732
30908548

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)	3.22	8.25	-40.17	2	3	1	34	325.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.98	-7.36	1	3	0	30	324.255	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.41	-103.04	3	3	2	36	326.271	3	↓ MOL2 SDF SMILES Flexibase

37087280

Analogs

30908560
30908561
35274085
35274090
30908852

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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)	1.05	5.38	-41.96	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

37087281

Analogs

30908560
30908561
35274085
35274090
30908852

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)	1.05	5.75	-40.51	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

37087282

Analogs

30908560
30908561
35274085
35274090
30908852

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)	1.05	5.72	-40.76	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

37087283

Analogs

30908560
30908561
35274085
35274090
30908852

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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)	1.05	5.6	-41.91	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

37087288

Analogs

30908622
30908623

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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)	1.47	5.53	-39.57	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

37087289

Analogs

30908622
30908623

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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)	1.47	5.75	-39.06	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 125165
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 = 125165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125165&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": "125165"        

    });
</script>

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