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ZINC Item

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44994881

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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)	-0.44	1.87	-36.89	3	5	1	69	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	-0.12	-48.35	3	5	1	70	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.44	2.14	-117.9	4	5	2	71	212.297	2	↓ MOL2 SDF SMILES Flexibase

44994883

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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)	-0.44	1.66	-41.02	3	5	1	69	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	-0.3	-47.13	3	5	1	70	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.44	1.96	-111.98	4	5	2	71	212.297	2	↓ MOL2 SDF SMILES Flexibase

44994901

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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)	-0.58	1.19	-37.51	3	5	1	69	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	-0.69	-48.35	3	5	1	70	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	1.52	-111.31	4	5	2	71	212.297	2	↓ MOL2 SDF SMILES Flexibase

44994903

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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)	-0.58	1.33	-37.03	3	5	1	69	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	-0.54	-49.57	3	5	1	70	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	1.65	-117.18	4	5	2	71	212.297	2	↓ MOL2 SDF SMILES Flexibase

52927675

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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)	1.60	3.54	-43.04	2	5	1	64	254.354	6	↓ MOL2 SDF SMILES Flexibase

52927678

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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)	1.60	3.23	-42.89	2	5	1	64	254.354	6	↓ MOL2 SDF SMILES Flexibase

52927681

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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)	1.04	2.76	-43.05	2	5	1	64	240.327	5	↓ MOL2 SDF SMILES Flexibase

52927683

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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)	1.04	2.45	-42.85	2	5	1	64	240.327	5	↓ MOL2 SDF SMILES Flexibase

52927700

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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)	2.09	6.58	-49.99	1	6	1	70	282.364	7	↓ MOL2 SDF SMILES Flexibase

52927703

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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)	1.53	5.81	-49.98	1	6	1	70	268.337	6	↓ MOL2 SDF SMILES Flexibase

11813954

Analogs

11813956

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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)	2.68	-1.34	-42.62	2	5	1	64	296.435	7	↓ MOL2 SDF SMILES Flexibase

11813956

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11813954

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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)	2.68	-1.5	-42.8	2	5	1	64	296.435	7	↓ MOL2 SDF SMILES Flexibase

36754062

Analogs

40049359
40489578
40489583
40489584

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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)	-0.34	1.63	-40.56	3	5	1	69	211.289	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	1.97	-113.08	4	5	2	71	212.297	3	↓ MOL2 SDF SMILES Flexibase

36754183

Analogs

37989782
37989783
52280141

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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)	-0.91	1.02	-40.82	3	5	1	69	197.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.91	1.35	-112.95	4	5	2	71	198.27	2	↓ MOL2 SDF SMILES Flexibase

36754359

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44513551

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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)	-1.00	1.15	-40.89	3	5	1	69	183.235	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	-0.79	-47.7	3	5	1	70	183.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.00	1.47	-112.73	4	5	2	71	184.243	2	↓ MOL2 SDF SMILES Flexibase

36754375

Analogs

40489577
48341292

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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)	0.81	2.64	-40.46	3	5	1	69	239.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	2.96	-113.35	4	5	2	71	240.351	3	↓ MOL2 SDF SMILES Flexibase

36754377

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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)	0.16	2.41	-40.5	3	5	1	69	225.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	2.74	-113.23	4	5	2	71	226.324	4	↓ MOL2 SDF SMILES Flexibase

36754379

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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)	0.72	3.19	-40.6	3	5	1	69	239.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	3.52	-113.48	4	5	2	71	240.351	5	↓ MOL2 SDF SMILES Flexibase

36754446

Analogs

40489577
48341292

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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)	0.14	2.09	-40.44	3	5	1	69	225.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	2.42	-113.07	4	5	2	71	226.324	3	↓ MOL2 SDF SMILES Flexibase

36754450

Analogs

40490038

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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)	0.41	2.88	-40.27	3	5	1	69	239.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	3.3	-113.69	4	5	2	71	240.351	4	↓ MOL2 SDF SMILES Flexibase

53674104

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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)	1.28	3.23	-42.75	2	5	1	64	254.354	5	↓ MOL2 SDF SMILES Flexibase

53674106

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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)	1.28	2.91	-42.61	2	5	1	64	254.354	5	↓ MOL2 SDF SMILES Flexibase

53674115

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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)	1.78	6.27	-49.75	1	6	1	70	282.364	6	↓ MOL2 SDF SMILES Flexibase

23903556

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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)	1.61	2.66	-49.25	3	6	1	86	281.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	0.41	-15.21	2	6	0	85	280.372	4	↓ MOL2 SDF SMILES Flexibase

23903559

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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)	1.61	2.67	-46.3	3	6	1	86	281.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	0.41	-12.51	2	6	0	85	280.372	4	↓ MOL2 SDF SMILES Flexibase

52395566

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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)	1.41	5.96	-49.74	1	6	1	70	268.337	6	↓ MOL2 SDF SMILES Flexibase

52395944

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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)	1.41	6.23	-42.88	1	6	1	70	268.337	6	↓ MOL2 SDF SMILES Flexibase

52395945

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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)	1.41	5.92	-42.68	1	6	1	70	268.337	6	↓ MOL2 SDF SMILES Flexibase

52395956

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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)	-0.42	0.74	-39.88	2	5	1	64	198.246	2	↓ MOL2 SDF SMILES Flexibase

52395957

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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)	-0.42	0.43	-39.74	2	5	1	64	198.246	2	↓ MOL2 SDF SMILES Flexibase

52395958

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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)	0.15	1.35	-39.63	2	5	1	64	212.273	3	↓ MOL2 SDF SMILES Flexibase

52395959

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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)	0.15	1.04	-39.48	2	5	1	64	212.273	3	↓ MOL2 SDF SMILES Flexibase

52396001

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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)	-0.04	1.38	-43.24	2	5	1	64	212.273	3	↓ MOL2 SDF SMILES Flexibase

52396002

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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)	-0.04	1.06	-43.13	2	5	1	64	212.273	3	↓ MOL2 SDF SMILES Flexibase

52396029

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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)	1.02	2.44	-42.92	2	5	1	64	240.327	4	↓ MOL2 SDF SMILES Flexibase

52396030

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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)	1.02	2.13	-42.76	2	5	1	64	240.327	4	↓ MOL2 SDF SMILES Flexibase

52396031

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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)	0.54	2	-43.06	2	5	1	64	226.3	4	↓ MOL2 SDF SMILES Flexibase

52396032

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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)	0.54	1.68	-42.92	2	5	1	64	226.3	4	↓ MOL2 SDF SMILES Flexibase

52396037

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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)	0.46	4.42	-50.18	1	6	1	70	240.283	4	↓ MOL2 SDF SMILES Flexibase

52396063

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)	1.51	5.49	-49.83	1	6	1	70	268.337	5	↓ MOL2 SDF SMILES Flexibase

52396064

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)	1.03	5.04	-49.99	1	6	1	70	254.31	5	↓ MOL2 SDF SMILES Flexibase

52396095

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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)	-1.15	0.75	-43.73	2	5	1	64	198.246	2	↓ MOL2 SDF SMILES Flexibase

52396096

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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)	-0.58	1.37	-43.61	2	5	1	64	212.273	3	↓ MOL2 SDF SMILES Flexibase

62844248

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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)	1.40	6.88	-64.82	1	6	0	83	281.356	5	↓ MOL2 SDF SMILES Flexibase

62844251

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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)	1.14	5.99	-64.96	1	6	0	83	267.329	4	↓ MOL2 SDF SMILES Flexibase

62844274

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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)	1.72	7.08	-65.12	1	6	0	83	281.356	6	↓ MOL2 SDF SMILES Flexibase

62844275

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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)	1.16	6.3	-65.03	1	6	0	83	267.329	5	↓ MOL2 SDF SMILES Flexibase

62844276

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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)	1.81	6.55	-65.06	1	6	0	83	281.356	4	↓ MOL2 SDF SMILES Flexibase

62844376

Analogs

42717117

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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)	0.08	4.91	-65.45	1	6	0	83	239.275	3	↓ MOL2 SDF SMILES Flexibase

62844384

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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)	0.66	5.54	-65.21	1	6	0	83	253.302	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14157
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 = 14157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14157&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": "14157"        

    });
</script>

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