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ZINC Item

Suppliers, Protomers, & Similar Substances

11813665

Analogs

11813667

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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)	1.51	8.3	-47.07	3	6	1	77	388.532	9	↓ MOL2 SDF SMILES Flexibase

11813667

Analogs

11813665

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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)	1.51	8.3	-48.66	3	6	1	77	388.532	9	↓ MOL2 SDF SMILES Flexibase

11816648

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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)	3.71	3.33	-94.61	2	4	2	29	413.65	9	↓ MOL2 SDF SMILES Flexibase

11841729

Analogs

11841730
37788312
44857389
44857390

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Popular Name: ethyl ethyl

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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	2.42	-38.11	1	4	1	40	332.464	7	↓ MOL2 SDF SMILES Flexibase

11841730

Analogs

37788312
44857389
44857390
11841729

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Popular Name: ethyl ethyl

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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	2.6	-37.28	1	4	1	40	332.464	7	↓ MOL2 SDF SMILES Flexibase

37083274

Analogs

23066315
20260246

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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)	1.21	8	-30.72	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	8.05	-119.19	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

37083275

Analogs

23066315
20260246

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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)	1.21	7.65	-32.19	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.95	-121.69	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

23368826

Analogs

23368830
12704171
12704176

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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)	3.44	9.58	-43.78	2	4	1	37	375.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.72	-35.75	2	4	1	37	375.577	9	↓ MOL2 SDF SMILES Flexibase

23368830

Analogs

23368826

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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)	3.44	9.12	-41.93	2	4	1	37	375.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.43	-36.48	2	4	1	37	375.577	9	↓ MOL2 SDF SMILES Flexibase

62952347

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)	2.90	8.43	-116.96	4	2	2	32	274.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.39	-39.93	3	2	1	31	273.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	8	-30.93	3	2	1	30	273.444	3	↓ MOL2 SDF SMILES Flexibase

62952516

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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)	3.23	8.97	-131.02	4	2	2	32	288.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.64	-33.8	3	2	1	30	287.471	4	↓ MOL2 SDF SMILES Flexibase

62952923

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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)	1.33	8.22	-34.29	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.29	-2.05	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	8.53	-126.58	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

62952924

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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)	1.33	7.61	-33.81	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	5.05	-2.07	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	7.9	-122.66	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

62952925

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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)	1.33	7.85	-33.66	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	5.66	-1.66	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	8.11	-126.48	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

62952926

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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)	1.33	8.35	-32.9	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.32	-1.08	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	8.55	-126.63	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

62953002

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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	9.03	-35.13	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.41	-1.96	1	2	0	15	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.32	-118.39	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953003

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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	8.35	-35.22	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	5.8	-2.22	1	2	0	15	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.56	-115.87	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953004

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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	8.75	-33.41	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.53	-1.41	1	2	0	15	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.54	-118.87	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953005

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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	8.76	-30.95	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.55	-1.22	1	2	0	15	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.78	-115.69	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953198

Analogs

42446685
42446687
42446689
42446691

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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)	1.67	8.72	-34.77	3	2	1	30	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.8	-1.98	2	2	0	29	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	9.02	-128.21	4	2	2	32	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953199

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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)	1.67	8.08	-34.43	3	2	1	30	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.52	-2	2	2	0	29	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	8.37	-124.07	4	2	2	32	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953200

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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)	1.67	8.32	-34.27	3	2	1	30	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.12	-1.62	2	2	0	29	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	8.58	-127.99	4	2	2	32	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953201

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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)	1.67	8.82	-33.47	3	2	1	30	273.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.78	-0.98	2	2	0	29	272.436	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	9.03	-128.47	4	2	2	32	274.452	3	↓ MOL2 SDF SMILES Flexibase

62953282

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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)	3.92	9.52	-35.8	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.89	-1.88	1	2	0	15	286.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.81	-119.97	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

62953283

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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)	3.92	8.84	-35.7	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	6.64	-2.52	1	2	0	15	286.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.05	-117.38	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

62953284

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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)	3.92	9.22	-33.98	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.01	-1.39	1	2	0	15	286.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.04	-120.52	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

62953285

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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)	3.92	9.26	-31.44	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.15	-1.07	1	2	0	15	286.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.26	-117.04	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

62955650

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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)	3.03	7.92	-33.36	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

62955651

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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)	3.03	7.31	-33.76	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

62955652

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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)	3.03	7.54	-35.28	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

62955653

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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)	3.03	7.92	-33.39	2	2	1	25	260.401	2	↓ MOL2 SDF SMILES Flexibase

62955729

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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)	3.37	8.39	-33.92	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

62955730

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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)	3.37	7.78	-34.28	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

62955731

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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)	3.37	8.01	-35.86	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

62955732

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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)	3.37	8.39	-33.88	2	2	1	25	274.428	3	↓ MOL2 SDF SMILES Flexibase

67446870

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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)	2.33	6.8	-49.29	2	4	1	51	323.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.63	-11.99	1	4	0	49	322.474	5	↓ MOL2 SDF SMILES Flexibase

67446871

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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)	2.33	6.8	-49.97	2	4	1	51	323.482	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	4.66	-11.71	1	4	0	49	322.474	5	↓ MOL2 SDF SMILES Flexibase

70188792

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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)	3.14	9.8	-91.48	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.28	-38.91	2	2	1	20	259.417	4	↓ MOL2 SDF SMILES Flexibase

70190589

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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)	3.08	7.35	-40.99	2	2	1	20	259.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.3	-110.88	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

70190590

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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)	3.08	7.4	-42.13	2	2	1	20	259.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.41	-108.16	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

67743598

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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)	2.60	8.96	-103.05	4	4	2	50	331.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.73	-43.85	3	4	1	46	330.496	5	↓ MOL2 SDF SMILES Flexibase

67743599

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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)	2.60	8.95	-102.59	4	4	2	50	331.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.72	-43.73	3	4	1	46	330.496	5	↓ MOL2 SDF SMILES Flexibase

67974266

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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	13.19	-93.39	2	5	2	46	387.568	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	10.67	-44.45	1	5	1	45	386.56	8	↓ MOL2 SDF SMILES Flexibase

42446685

Analogs

42446687
42446689
42446691
62953198
19261591

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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	8.08	-34.14	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	8.4	-124.65	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

42446687

Analogs

42446689
42446691
62953198
42446685
19261591

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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	7.48	-33.74	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.77	-121.25	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

42446689

Analogs

42446691
62953198
42446685
42446687
19261591

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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	7.72	-33.4	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.98	-124.91	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

42446691

Analogs

62953198
42446685
42446687
42446689
19261591

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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	8.22	-32.67	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	8.43	-124.87	4	2	2	32	246.398	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46742
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 = 46742 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46742&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": "46742"        

    });
</script>

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