ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62957655

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)	5.57	13.08	-97.73	3	5	0	59	436.596	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	13.87	-28.2	1	5	0	61	434.58	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.57	12.97	-41.45	2	5	1	58	435.588	6	↓ MOL2 SDF SMILES Flexibase

62957656

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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)	5.20	12.42	-102.53	3	5	0	59	422.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	13.22	-28.64	1	5	0	61	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	12.32	-41.75	2	5	1	58	421.561	6	↓ MOL2 SDF SMILES Flexibase

41514212

Analogs

41514262
41514271
41514274
41514277
41514301

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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)	5.17	11.34	-41.08	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	12.24	-26.88	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41514215

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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)	4.88	10.74	-41.64	2	4	1	55	382.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	11.63	-27.08	1	4	0	58	381.447	3	↓ MOL2 SDF SMILES Flexibase

41514218

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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)	5.40	11.19	-41.04	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	12.09	-26.47	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41514220

Analogs

41514259

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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)	6.00	11.62	-43.76	2	4	1	55	433.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.00	12.51	-27.79	1	4	0	58	432.347	3	↓ MOL2 SDF SMILES Flexibase

41514223

Analogs

41514259

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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)	5.35	11.11	-43.97	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.35	12	-29.23	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41514226

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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)	4.84	10.73	-44.87	2	4	1	55	382.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	11.62	-30.1	1	4	0	58	381.447	3	↓ MOL2 SDF SMILES Flexibase

41514229

Analogs

41514244
41514265

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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)	4.73	10.05	-43.01	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.94	-29.75	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41514235

Analogs

41514238

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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)	4.37	9.89	-46.04	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	10.79	-31.43	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41514238

Analogs

41514235

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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)	4.35	9.61	-47.42	2	7	1	83	454.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	10.55	-28.88	1	7	0	85	453.535	6	↓ MOL2 SDF SMILES Flexibase

41514241

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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)	5.47	11.14	-39.12	2	4	1	55	416.9	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	12.07	-26.79	1	4	0	58	415.892	3	↓ MOL2 SDF SMILES Flexibase

41514244

Analogs

41514265
41514229

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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)	4.76	9.35	-45.12	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	10.23	-31.22	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41514246

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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)	4.76	9.33	-39.47	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	10.22	-26.98	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41514249

Analogs

41514307

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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)	6.23	12.59	-40.59	2	4	1	55	406.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	13.48	-26.63	1	4	0	58	405.538	4	↓ MOL2 SDF SMILES Flexibase

41514252

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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	11.37	-51.59	2	7	1	101	409.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	12.28	-34.31	1	7	0	104	408.454	4	↓ MOL2 SDF SMILES Flexibase

41514255

Analogs

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Popular Name: methyl methyl

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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)	4.89	11.31	-46.51	2	6	1	81	422.501	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	12.21	-30.55	1	6	0	84	421.493	5	↓ MOL2 SDF SMILES Flexibase

41514259

Analogs

41514220
41514223

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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)	5.98	11.73	-38.67	2	4	1	55	433.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	12.45	-25.98	1	4	0	58	432.347	3	↓ MOL2 SDF SMILES Flexibase

41514262

Analogs

41514271
41514274
41514277
41514301
41514304

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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)	5.15	10.91	-43.62	2	5	1	64	408.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	11.8	-28.67	1	5	0	67	407.51	5	↓ MOL2 SDF SMILES Flexibase

41514265

Analogs

41514229
41514244

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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)	5.11	10.98	-43.43	2	5	1	64	408.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	11.87	-29.23	1	5	0	67	407.51	5	↓ MOL2 SDF SMILES Flexibase

41514271

Analogs

41514274
41514277
41514301
41514304
41514212

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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)	4.78	9.98	-42.9	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	10.89	-29.22	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41514274

Analogs

41514277
41514304
41514212
41514262
41514271

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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)	4.75	9.97	-37.72	2	5	1	64	394.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	10.86	-25.12	1	5	0	67	393.483	4	↓ MOL2 SDF SMILES Flexibase

41514277

Analogs

41514301
41514304
41514212
41514262
41514271

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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)	4.72	10.67	-40.5	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	11.56	-26.97	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

41514280

Analogs

41514319
41514322

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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)	4.35	9.26	-44.88	2	7	1	83	454.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	10.04	-29.38	1	7	0	85	453.535	6	↓ MOL2 SDF SMILES Flexibase

41514283

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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)	5.51	10.66	-38.5	2	5	1	64	473.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	11.55	-25.17	1	5	0	67	472.379	4	↓ MOL2 SDF SMILES Flexibase

41514286

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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)	5.48	11.2	-44.11	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	12.09	-29.15	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41514289

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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	10.73	-44.04	2	4	1	55	382.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	11.65	-29.02	1	4	0	58	381.447	3	↓ MOL2 SDF SMILES Flexibase

41514292

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)	5.37	11.19	-43.18	2	4	1	55	398.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	12.1	-28.45	1	4	0	58	397.902	3	↓ MOL2 SDF SMILES Flexibase

41514295

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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)	5.50	11.29	-43.18	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	12.2	-28.34	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41514298

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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)	5.14	11.33	-41.2	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	12.23	-26.89	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41514301

Analogs

41514304
41514212
41514262
41514271
41514277

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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)	5.12	11.23	-40.77	2	4	1	55	378.492	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	12.13	-26.43	1	4	0	58	377.484	3	↓ MOL2 SDF SMILES Flexibase

41514304

Analogs

41514212
41514262
41514271
41514274
41514277

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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)	5.63	12.11	-41.02	2	4	1	55	392.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	13.01	-26.66	1	4	0	58	391.511	4	↓ MOL2 SDF SMILES Flexibase

41514307

Analogs

41514249

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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)	6.43	12.99	-40.61	2	4	1	55	420.573	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.43	13.89	-26.52	1	4	0	58	419.565	4	↓ MOL2 SDF SMILES Flexibase

41514310

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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)	4.68	11.38	-46.79	2	7	1	101	409.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	12.28	-29.58	1	7	0	104	408.454	4	↓ MOL2 SDF SMILES Flexibase

41514313

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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)	5.53	11.29	-40.99	2	4	1	55	443.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.2	-26.46	1	4	0	58	442.353	3	↓ MOL2 SDF SMILES Flexibase

41514316

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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)	6.00	11.64	-43.86	2	4	1	55	433.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.00	12.56	-27.96	1	4	0	58	432.347	3	↓ MOL2 SDF SMILES Flexibase

41514319

Analogs

41514322
41514280

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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)	4.54	10.03	-46.67	2	6	1	73	424.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	10.93	-31.47	1	6	0	76	423.509	5	↓ MOL2 SDF SMILES Flexibase

41514322

Analogs

41514280
41514319

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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)	4.55	9.97	-48.85	2	7	1	83	454.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	10.86	-32.76	1	7	0	85	453.535	6	↓ MOL2 SDF SMILES Flexibase

41514360

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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)	4.82	11.07	-41.33	2	5	1	58	407.534	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	11.99	-28.5	1	5	0	61	406.526	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.82	11.84	-99.93	3	5	0	59	408.542	4	↓ MOL2 SDF SMILES Flexibase

41514369

Analogs

8823672
8823673

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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)	5.60	11.09	-39.07	2	4	1	55	419.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	11.8	-26.16	1	4	0	58	418.32	3	↓ MOL2 SDF SMILES Flexibase

41514372

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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)	5.11	10.56	-45.01	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	11.44	-29.01	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41514375

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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	10.08	-45.05	2	4	1	55	368.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	10.98	-29.04	1	4	0	58	367.42	3	↓ MOL2 SDF SMILES Flexibase

41514378

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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)	5.00	10.53	-44.2	2	4	1	55	384.883	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	11.43	-28.41	1	4	0	58	383.875	3	↓ MOL2 SDF SMILES Flexibase

41514380

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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)	5.13	10.64	-44.15	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	11.54	-28.35	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41514383

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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)	4.77	10.68	-41.56	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	11.58	-27.17	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

41514386

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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)	4.74	10.58	-41.06	2	4	1	55	364.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	11.48	-26.78	1	4	0	58	363.457	3	↓ MOL2 SDF SMILES Flexibase

41514389

Analogs

7389710
7389777
7389794

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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)	5.26	11.46	-41.36	2	4	1	55	378.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	12.36	-26.95	1	4	0	58	377.484	4	↓ MOL2 SDF SMILES Flexibase

41514392

Analogs

8823675

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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)	6.05	12.34	-41.54	2	4	1	55	406.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	13.23	-26.94	1	4	0	58	405.538	4	↓ MOL2 SDF SMILES Flexibase

41514395

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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)	5.15	10.64	-41.94	2	4	1	55	429.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	11.54	-26.57	1	4	0	58	428.326	3	↓ MOL2 SDF SMILES Flexibase

41514398

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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)	5.63	10.99	-39.28	2	4	1	55	419.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	11.89	-23.98	1	4	0	58	418.32	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 319451
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 = 319451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=319451&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": "319451"        

    });
</script>

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