ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2347800

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)	3.54	5.39	-11.05	1	5	0	63	416.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.02	-39.28	0	5	-1	66	415.263	3	↓ MOL2 SDF SMILES Flexibase

62957645

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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)	4.01	8.1	-48.94	2	6	0	67	423.533	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.56	-44.41	0	6	-1	69	421.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.98	-9.73	1	6	0	66	422.525	6	↓ MOL2 SDF SMILES Flexibase

62957646

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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)	3.63	7.45	-50.2	2	6	0	67	409.506	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	7.92	-43.49	0	6	-1	69	407.49	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.34	-9.82	1	6	0	66	408.498	6	↓ MOL2 SDF SMILES Flexibase

41513075

Analogs

41513103
41513131
41513135
20572855
20572936

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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)	3.60	6.37	-8.96	1	5	0	63	365.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.95	-42.09	0	5	-1	66	364.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	8.67	-43.81	2	5	1	64	366.437	3	↓ MOL2 SDF SMILES Flexibase

41513079

Analogs

41513099
41584296

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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)	4.44	6.64	-7.34	1	5	0	63	420.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	7.22	-37.34	0	5	-1	66	419.284	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	8.94	-47.52	2	5	1	64	421.3	3	↓ MOL2 SDF SMILES Flexibase

41513083

Analogs

41584303

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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)	3.90	6.2	-10.52	1	5	0	63	403.837	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.77	-43.34	0	5	-1	66	402.829	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	8.5	-41.72	2	5	1	64	404.845	3	↓ MOL2 SDF SMILES Flexibase

41513087

Analogs

41584305

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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)	3.19	4.35	-11.36	1	7	0	81	411.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	4.93	-45.76	0	7	-1	84	410.446	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.65	-42.45	2	7	1	83	412.462	5	↓ MOL2 SDF SMILES Flexibase

41513091

Analogs

41513135
41513137
41584306
41584325
41584430

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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)	4.66	7.61	-8.6	1	5	0	63	393.483	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	8.19	-41.73	0	5	-1	66	392.475	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.66	9.91	-44	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase

41513095

Analogs

41584307
41584431

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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)	3.09	6.41	-11.33	1	8	0	109	396.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.99	-39.76	0	8	-1	112	395.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	8.71	-55.93	2	8	1	110	397.407	4	↓ MOL2 SDF SMILES Flexibase

41513099

Analogs

41584297
41584309
20591567
41513079

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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)	4.41	6.58	-9.45	1	5	0	63	420.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.16	-41.91	0	5	-1	66	419.284	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	8.88	-41.11	2	5	1	64	421.3	3	↓ MOL2 SDF SMILES Flexibase

41513103

Analogs

41513131
41513135
41513075
20572855
20572936

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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)	3.59	5.94	-9.8	1	6	0	72	395.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	6.51	-42.32	0	6	-1	75	394.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.23	-46.44	2	6	1	73	396.463	5	↓ MOL2 SDF SMILES Flexibase

41513107

Analogs

41584299
41584304
41584311
20589049
20573490

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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)	3.54	6	-10.32	1	6	0	72	395.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.58	-43.45	0	6	-1	75	394.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	8.3	-45.72	2	6	1	73	396.463	5	↓ MOL2 SDF SMILES Flexibase

41513111

Analogs

41513152
41584316
41584329
41584330
20573572

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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)	2.78	4.16	-12.75	1	8	0	91	441.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.75	-44.85	0	8	-1	93	440.472	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.48	-47.29	2	8	1	92	442.488	6	↓ MOL2 SDF SMILES Flexibase

41513115

Analogs

41584317

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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)	3.95	5.68	-9.61	1	6	0	72	460.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.26	-42.75	0	6	-1	75	459.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	7.98	-41.22	2	6	1	73	461.332	4	↓ MOL2 SDF SMILES Flexibase

41513119

Analogs

41584318

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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)	3.91	6.22	-8.9	1	5	0	63	430.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	6.79	-40.05	0	5	-1	66	429.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	8.52	-47.78	2	5	1	64	431.306	3	↓ MOL2 SDF SMILES Flexibase

41513123

Analogs

41584321

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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)	3.94	6.33	-8.18	1	5	0	63	430.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	6.91	-39.3	0	5	-1	66	429.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	8.63	-47.04	2	5	1	64	431.306	3	↓ MOL2 SDF SMILES Flexibase

41513127

Analogs

41584322

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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)	3.58	6.36	-8.74	1	5	0	63	365.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.94	-41.71	0	5	-1	66	364.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	8.66	-43.83	2	5	1	64	366.437	3	↓ MOL2 SDF SMILES Flexibase

41513131

Analogs

41513135
41584323
41513075
41513103

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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)	3.55	6.26	-8.9	1	5	0	63	365.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.83	-41.85	0	5	-1	66	364.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.56	-43.21	2	5	1	64	366.437	3	↓ MOL2 SDF SMILES Flexibase

41513135

Analogs

41513137
41513075
41513091
41513103
41513131

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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)	4.07	7.14	-8.72	1	5	0	63	379.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.71	-41.83	0	5	-1	66	378.448	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	9.44	-43.74	2	5	1	64	380.464	4	↓ MOL2 SDF SMILES Flexibase

41513137

Analogs

41584306
41584325
41584430
41584450
41513091

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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)	4.86	8.02	-8.51	1	5	0	63	407.51	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	8.59	-41.85	0	5	-1	66	406.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.86	10.31	-43.95	2	5	1	64	408.518	4	↓ MOL2 SDF SMILES Flexibase

41513141

Analogs

41584326
41584451

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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)	3.11	6.41	-11.4	1	8	0	109	396.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.99	-40.94	0	8	-1	112	395.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.71	-50.35	2	8	1	110	397.407	4	↓ MOL2 SDF SMILES Flexibase

41513145

Analogs

41584327

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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)	3.96	6.33	-8.25	1	5	0	63	430.298	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.91	-40.06	0	5	-1	66	429.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	8.63	-44.55	2	5	1	64	431.306	3	↓ MOL2 SDF SMILES Flexibase

41513148

Analogs

41584328

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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)	4.44	6.69	-8.04	1	5	0	63	420.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	7.26	-38.18	0	5	-1	66	419.284	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	8.98	-47.57	2	5	1	64	421.3	3	↓ MOL2 SDF SMILES Flexibase

41513152

Analogs

41584316
41584329
41584330
41513111
20573572

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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)	2.97	5.06	-11.21	1	7	0	81	411.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.64	-42.28	0	7	-1	84	410.446	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.36	-50.26	2	7	1	83	412.462	5	↓ MOL2 SDF SMILES Flexibase

41513203

Analogs

41584342
41584468

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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)	3.25	6.08	-10.19	1	6	0	66	394.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.66	-44.61	0	6	-1	69	393.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	8.38	-44.82	2	6	1	67	395.479	4	↓ MOL2 SDF SMILES Flexibase

41513215

Analogs

22625754
37857680

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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)	4.48	7.36	-8.6	1	5	0	63	393.483	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	7.94	-40.86	0	5	-1	66	392.475	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	9.66	-44.32	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase

41513227

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)	2.88	5.47	-10.34	1	6	0	66	380.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.04	-43.85	0	6	-1	69	379.436	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.51	-107.78	3	6	0	69	382.46	4	↓ MOL2 SDF SMILES Flexibase

41513231

Analogs

41584349

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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	4.71	-11.33	1	6	0	72	403.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.28	-42.18	0	6	-1	75	402.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7	-48.34	2	6	1	73	404.389	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 233235
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 = 233235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=233235&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": "233235"        

    });
</script>

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