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ZINC Item

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52867641

Analogs

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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)	2.18	9.49	-38.41	1	5	1	51	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.02	-11.3	0	5	0	50	310.438	5	↓ MOL2 SDF SMILES Flexibase

52867645

Analogs

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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)	2.18	9.54	-37.05	1	5	1	51	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.41	-10.92	0	5	0	50	310.438	5	↓ MOL2 SDF SMILES Flexibase

52873288

Analogs

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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)	2.18	9.52	-38.95	1	5	1	51	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.02	-11.42	0	5	0	50	310.438	5	↓ MOL2 SDF SMILES Flexibase

52873290

Analogs

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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)	2.18	9.56	-37.92	1	5	1	51	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	7.13	-10.59	0	5	0	50	310.438	5	↓ MOL2 SDF SMILES Flexibase

52875737

Analogs

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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)	0.79	5.52	-39.44	2	6	1	71	313.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.06	-10.76	1	6	0	70	312.41	5	↓ MOL2 SDF SMILES Flexibase

52875740

Analogs

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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)	0.79	5.57	-37.98	2	6	1	71	313.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.45	-11.13	1	6	0	70	312.41	5	↓ MOL2 SDF SMILES Flexibase

52877251

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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)	2.70	8.7	-32.45	1	3	1	25	253.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.66	-6.16	0	3	0	24	252.402	3	↓ MOL2 SDF SMILES Flexibase

52877253

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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)	2.70	8.73	-32.45	1	3	1	25	253.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.7	-6.22	0	3	0	24	252.402	3	↓ MOL2 SDF SMILES Flexibase

36753940

Analogs

46090538

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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)	-0.40	2.69	-49.45	3	6	1	77	284.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.40	4.89	-112.95	4	6	2	79	285.388	4	↓ MOL2 SDF SMILES Flexibase

36754537

Analogs

42241948
42241950
42241952
42241954
42245124

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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)	-1.54	-1.29	-50.79	5	6	1	94	269.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.54	0.9	-116.22	6	6	2	95	270.377	3	↓ MOL2 SDF SMILES Flexibase

36754539

Analogs

42241948
42241950
42241952
42241954
42245124

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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)	-1.54	-1.29	-50.9	5	6	1	94	269.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.54	0.9	-116.63	6	6	2	95	270.377	3	↓ MOL2 SDF SMILES Flexibase

36754712

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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)	0.11	2.68	-45.62	3	4	1	51	240.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.11	4.86	-107.8	4	4	2	52	241.379	2	↓ MOL2 SDF SMILES Flexibase

36754730

Analogs

19688366

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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)	0.20	2.69	-44.39	3	4	1	51	240.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.87	-107.17	4	4	2	52	241.379	2	↓ MOL2 SDF SMILES Flexibase

36754732

Analogs

19688366

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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)	0.20	2.68	-44.41	3	4	1	51	240.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.86	-107.16	4	4	2	52	241.379	2	↓ MOL2 SDF SMILES Flexibase

36754736

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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	3.25	-45.31	3	4	1	51	254.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	5.44	-108.08	4	4	2	52	255.406	2	↓ MOL2 SDF SMILES Flexibase

36754737

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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	3.49	-45.49	3	4	1	51	254.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	5.68	-108.25	4	4	2	52	255.406	2	↓ MOL2 SDF SMILES Flexibase

36754738

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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	3.49	-44.96	3	4	1	51	254.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	5.68	-108.13	4	4	2	52	255.406	2	↓ MOL2 SDF SMILES Flexibase

53897233

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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)	0.48	6.62	-40.05	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.46	-9.09	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase

53897235

Analogs

44647064

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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)	0.24	6.02	-39.92	1	4	1	34	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.85	-9.23	0	4	0	33	240.347	3	↓ MOL2 SDF SMILES Flexibase

53906861

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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)	0.96	7.2	-39.97	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.03	-8.79	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

53906862

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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)	0.96	7.44	-40.14	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.27	-8.98	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

53906863

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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)	0.96	7.44	-39.95	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.27	-8.54	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

53906864

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)	0.57	6.63	-39.28	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	4.47	-7.98	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase

53906865

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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)	0.57	6.62	-39.22	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	4.46	-7.99	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase

53906952

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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)	1.29	7.52	-36.68	1	4	1	34	283.436	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.07	-8.23	0	4	0	33	282.428	3	↓ MOL2 SDF SMILES Flexibase

53906953

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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)	1.29	7.76	-36.74	1	4	1	34	283.436	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.65	-9.29	0	4	0	33	282.428	3	↓ MOL2 SDF SMILES Flexibase

53906954

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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)	1.29	7.76	-36.63	1	4	1	34	283.436	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.64	-8.84	0	4	0	33	282.428	3	↓ MOL2 SDF SMILES Flexibase

53907209

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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)	0.48	6.61	-40.13	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.44	-9.25	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase

53907210

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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)	0.48	6.61	-40.13	1	4	1	34	255.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	4.44	-9.22	0	4	0	33	254.374	3	↓ MOL2 SDF SMILES Flexibase

53907211

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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)	0.90	6.77	-38.89	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	4.64	-8.59	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

53907212

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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)	0.90	7.17	-39	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.02	-7.77	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

53907213

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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)	0.90	7.18	-38.87	1	4	1	34	269.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.03	-7.66	0	4	0	33	268.401	3	↓ MOL2 SDF SMILES Flexibase

4737119

Analogs

5816928
9066883
9066907
9066976
9698340

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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)	-1.30	-5.36	-60.75	5	7	1	110	297.379	4	↓ MOL2 SDF SMILES Flexibase

69051631

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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)	-0.97	3.78	-43.2	4	6	1	80	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	1.61	-14.32	3	6	0	79	268.361	3	↓ MOL2 SDF SMILES Flexibase

62844078

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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)	1.58	9	-64.18	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844079

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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)	1.58	9.25	-64.37	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844080

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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)	1.58	9.25	-64.14	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844081

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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)	1.19	8.42	-63.81	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase

62844082

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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)	1.19	8.42	-63.62	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase

62844092

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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)	1.10	8.43	-64.28	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase

62844195

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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)	1.19	8.17	-59.26	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	5.82	-55.91	0	5	-1	64	281.376	3	↓ MOL2 SDF SMILES Flexibase

62844196

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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)	1.19	8.13	-59.38	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	6	-56.12	0	5	-1	64	281.376	3	↓ MOL2 SDF SMILES Flexibase

62844432

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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)	0.86	7.83	-64.44	1	5	0	65	268.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	5.65	-56.03	0	5	-1	64	267.349	3	↓ MOL2 SDF SMILES Flexibase

62844450

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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)	1.52	8.58	-62.46	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844451

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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)	1.52	8.98	-62.94	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844452

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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)	1.52	8.98	-62.92	1	5	0	65	296.411	3	↓ MOL2 SDF SMILES Flexibase

62844459

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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)	1.10	8.41	-64.66	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase

62844460

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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)	1.10	8.42	-64.65	1	5	0	65	282.384	3	↓ MOL2 SDF SMILES Flexibase

62844470

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	9.02	-63.69	1	5	0	65	296.411	4	↓ MOL2 SDF SMILES Flexibase

62844471

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	9.05	-63.29	1	5	0	65	296.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28765
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 = 28765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28765&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": "28765"        

    });
</script>

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