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ZINC Item

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19433571

Analogs

22164567
22164571

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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	5.95	-114.6	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	4.11	-41.97	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19433573

Analogs

22164567
22164571

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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	5.83	-113.25	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	4.08	-42.47	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19433575

Analogs

22164567
22164571

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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	5.88	-113.11	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	4.12	-42.11	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19433576

Analogs

22164567
22164571

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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	5.49	-119	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	3.47	-43.33	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19436237

Analogs

42446376
42446378
42446380
42446382
42446384

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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)	2.04	6.39	-114.17	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.96	-43.11	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19436239

Analogs

42446376
42446378
42446380
42446382
42446384

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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)	2.04	5.99	-122.04	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.13	-43.53	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19436241

Analogs

42446376
42446378
42446380
42446382
42446384

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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)	2.04	5.98	-114.72	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.84	-42.76	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19436243

Analogs

42446376
42446378
42446380
42446382
42446384

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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)	2.04	6.47	-114.05	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.07	-42.71	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase

19991629

Analogs

21013828
22151524
42611002
42611004
42611006

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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)	4.79	10.86	-109.55	3	2	2	21	282.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	8.72	-34.35	2	2	1	20	281.508	7	↓ MOL2 SDF SMILES Flexibase

19993213

Analogs

42446669
42446671
42446673
42446675
42446721

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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)	3.42	8.47	-122.5	4	2	2	32	268.489	3	↓ MOL2 SDF SMILES Flexibase

19993216

Analogs

42446669
42446671
42446673
42446675
42446721

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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)	3.42	8.54	-125.28	4	2	2	32	268.489	3	↓ MOL2 SDF SMILES Flexibase

19993219

Analogs

42446669
42446671
42446673
42446675
42446721

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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)	3.42	8.41	-117.03	4	2	2	32	268.489	3	↓ MOL2 SDF SMILES Flexibase

19993222

Analogs

42446669
42446671
42446673
42446675
42446721

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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)	3.42	8.19	-127.47	4	2	2	32	268.489	3	↓ MOL2 SDF SMILES Flexibase

19996923

Analogs

21013828
22151524
42611002
42611004
42611006

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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)	4.46	9.71	-109.19	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.86	-32.78	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

19996926

Analogs

21013828
22151524
42611002
42611004
42611006

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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)	4.46	9.85	-107.58	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.98	-32.33	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

36128341

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)	2.01	4.17	-113.28	5	3	2	52	270.461	3	↓ MOL2 SDF SMILES Flexibase

36128342

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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)	2.01	4.09	-110.09	5	3	2	52	270.461	3	↓ MOL2 SDF SMILES Flexibase

36128343

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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)	2.01	4.14	-116.25	5	3	2	52	270.461	3	↓ MOL2 SDF SMILES Flexibase

36128344

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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)	2.01	4.29	-106.31	5	3	2	52	270.461	3	↓ MOL2 SDF SMILES Flexibase

36128346

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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)	2.34	4.66	-113.47	5	3	2	52	284.488	4	↓ MOL2 SDF SMILES Flexibase

36128347

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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)	2.34	4.58	-110.31	5	3	2	52	284.488	4	↓ MOL2 SDF SMILES Flexibase

36128348

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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)	2.34	4.63	-116.33	5	3	2	52	284.488	4	↓ MOL2 SDF SMILES Flexibase

36128350

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)	2.34	4.78	-106.67	5	3	2	52	284.488	4	↓ MOL2 SDF SMILES Flexibase

36128354

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)	0.68	2.16	-110.75	5	3	2	52	214.353	2	↓ MOL2 SDF SMILES Flexibase

36128356

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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)	0.68	2.14	-111.63	5	3	2	52	214.353	2	↓ MOL2 SDF SMILES Flexibase

36128357

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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)	0.68	2.17	-109.87	5	3	2	52	214.353	2	↓ MOL2 SDF SMILES Flexibase

36128358

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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)	0.68	2.16	-107.63	5	3	2	52	214.353	2	↓ MOL2 SDF SMILES Flexibase

36128397

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)	0.68	2.77	-109.27	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128398

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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)	0.68	2.74	-107.09	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128399

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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)	0.68	2.75	-113.37	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128400

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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)	0.68	2.52	-113.41	5	3	2	52	228.38	2	↓ MOL2 SDF SMILES Flexibase

36128402

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)	1.37	3.42	-110.29	5	3	2	52	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128403

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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)	1.37	3.38	-107.96	5	3	2	52	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128404

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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)	1.37	3.4	-114.03	5	3	2	52	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128405

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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)	1.37	3.14	-114.57	5	3	2	52	242.407	3	↓ MOL2 SDF SMILES Flexibase

36128407

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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)	1.93	4.18	-110.78	5	3	2	52	256.434	4	↓ MOL2 SDF SMILES Flexibase

36128408

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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)	1.93	4.13	-108.45	5	3	2	52	256.434	4	↓ MOL2 SDF SMILES Flexibase

36128409

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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)	1.93	4.16	-114.35	5	3	2	52	256.434	4	↓ MOL2 SDF SMILES Flexibase

36128410

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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)	1.93	3.91	-115.22	5	3	2	52	256.434	4	↓ MOL2 SDF SMILES Flexibase

36128585

Analogs

43454021
43454023

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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)	0.80	3.71	-120.34	5	4	2	61	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	1.94	-50.45	4	4	1	60	254.398	3	↓ MOL2 SDF SMILES Flexibase

36128586

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43454021
43454023

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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)	0.80	3.71	-120.28	5	4	2	61	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.04	-49.18	4	4	1	60	254.398	3	↓ MOL2 SDF SMILES Flexibase

36128587

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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)	0.80	3.69	-117.56	5	4	2	61	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	1.97	-46.72	4	4	1	60	254.398	3	↓ MOL2 SDF SMILES Flexibase

36128588

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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)	0.80	3.71	-116.39	5	4	2	61	255.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	1.92	-46.6	4	4	1	60	254.398	3	↓ MOL2 SDF SMILES Flexibase

36128593

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43454021
43454023

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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)	0.80	4.31	-118.15	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.53	-47.09	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128594

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43454021
43454023

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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)	0.80	4.28	-123.75	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.62	-53.73	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128595

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43454021
43454023

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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)	0.80	4.3	-119.37	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.58	-47.07	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128596

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43454021
43454023

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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)	0.80	4.06	-119.17	5	4	2	61	269.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.33	-47.28	4	4	1	60	268.425	3	↓ MOL2 SDF SMILES Flexibase

36128597

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43454021
43454023

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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)	1.49	4.96	-119.15	5	4	2	61	283.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.17	-47.35	4	4	1	60	282.452	4	↓ MOL2 SDF SMILES Flexibase

36128598

Analogs

43454021
43454023

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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)	1.49	4.93	-118.95	5	4	2	61	283.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.26	-48.26	4	4	1	60	282.452	4	↓ MOL2 SDF SMILES Flexibase

36128599

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43454021
43454023

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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)	1.49	4.95	-120.11	5	4	2	61	283.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.23	-47.16	4	4	1	60	282.452	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26351
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 = 26351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26351&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": "26351"        

    });
</script>

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