ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

36874188

Analogs

36874214
36874236
34929379

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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)	2.41	7.26	-49.52	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.72	-104.96	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36874191

Analogs

36874226
36874230
36874242
36874255

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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)	2.31	7.86	-94.64	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.43	-46.73	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase

36874197

Analogs

36874236
34929379

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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)	2.80	7.25	-49.22	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.68	-104.98	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.66	-104.68	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36874198

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)	2.13	5.83	-49.9	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	6.29	-102.12	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36874199

Analogs

32537274

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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)	2.10	5.84	-51.41	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.3	-102.94	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36874202

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)	1.42	7.2	-46.55	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.66	-100.03	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36874206

Analogs

34929379

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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	6.97	-54.21	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	7.43	-114.4	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36874208

Analogs

36874214
34929379

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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)	1.74	6.3	-47.73	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.77	-93.05	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36874209

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)	2.36	7.39	-44.81	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	7.86	-95.04	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36874211

Analogs

36874214
34929379

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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	6.5	-51.38	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.68	-95.64	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.66	-95.65	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36874213

Analogs

36874236
34929379

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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)	1.91	7.45	-48.61	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.06	-97.42	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.04	-97.19	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36874214

Analogs

36874215
36874240
36874249
36874266
36874268

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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)	1.77	6.39	-50.63	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.83	-107.28	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.81	-106.92	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36874218

Analogs

36874236
34929379

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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)	2.80	7.67	-49.25	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.86	-99.18	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.86	-98.74	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36874219

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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)	1.85	7.58	-56.55	3	6	1	91	287.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	8.04	-109.78	4	6	2	92	288.351	3	↓ MOL2 SDF SMILES Flexibase

36874231

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)	1.90	6.57	-48.85	3	4	1	55	272.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.03	-94.22	4	4	2	56	273.38	4	↓ MOL2 SDF SMILES Flexibase

36874234

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)	0.38	3.83	-57.98	3	5	1	79	306.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	4.26	-111.67	4	5	2	81	307.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	4.25	-111.47	4	5	2	81	307.419	3	↓ MOL2 SDF SMILES Flexibase

36874236

Analogs

36874237
36874241
36874242
36874245
36874246

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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)	1.73	7.11	-94.8	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.69	-47.08	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase

36874237

Analogs

34929379
36874236

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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)	2.14	6.51	-48.77	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	6.97	-95.41	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36874239

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)	2.08	7.34	-57.34	3	6	1	91	307.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.8	-114.56	4	6	2	92	308.769	3	↓ MOL2 SDF SMILES Flexibase

36874241

Analogs

34929379
36874236

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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)	2.27	6.57	-48.59	3	3	1	45	307.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.03	-95.49	4	3	2	47	308.223	2	↓ MOL2 SDF SMILES Flexibase

36874245

Analogs

34929379
36874236

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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)	1.27	6.64	-52.43	3	4	1	69	253.329	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.09	-109.17	4	4	2	70	254.337	2	↓ MOL2 SDF SMILES Flexibase

36874247

Analogs

34929379
36874236

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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)	2.80	7.03	-47.44	3	3	1	45	297.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.49	-97.05	4	3	2	47	298.217	2	↓ MOL2 SDF SMILES Flexibase

36874252

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)	1.45	6.95	-56.48	3	6	1	91	273.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	7.41	-110.41	4	6	2	92	274.324	3	↓ MOL2 SDF SMILES Flexibase

36874254

Analogs

13560646

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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)	2.38	7.24	-50.96	3	3	1	45	296.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.71	-102.65	4	3	2	47	297.324	3	↓ MOL2 SDF SMILES Flexibase

36874255

Analogs

34929379
36874236

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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	6.76	-46.96	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.22	-100.31	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36874258

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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	6.9	-48.36	3	3	1	45	307.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.33	-100.38	4	3	2	47	308.223	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.32	-100.06	4	3	2	47	308.223	2	↓ MOL2 SDF SMILES Flexibase

36874263

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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)	2.08	5.92	-50.91	3	4	1	55	294.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	6.38	-100.05	4	4	2	56	295.333	4	↓ MOL2 SDF SMILES Flexibase

36874266

Analogs

36874214

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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)	1.65	6.34	-49.06	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.78	-101.26	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.77	-100.93	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36874268

Analogs

36874214
34929379

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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	6.84	-49.76	3	3	1	45	280.754	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	7.27	-105.76	4	3	2	47	281.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	7.25	-105.51	4	3	2	47	281.762	2	↓ MOL2 SDF SMILES Flexibase

58326133

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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	9.72	-11.93	1	4	0	49	347.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	10.18	-48.45	2	4	1	50	348.417	4	↓ MOL2 SDF SMILES Flexibase

70092727

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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)	1.24	6.63	-53.65	3	4	1	69	253.329	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	7.09	-106.38	4	4	2	70	254.337	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119607
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 = 119607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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