ZINC 12

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ZINC Item

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46128312

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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	2.87	-22.65	1	6	0	79	331.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	1.32	-54.7	0	6	-1	86	330.436	5	↓ MOL2 SDF SMILES Flexibase

19432524

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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)	2.24	6.44	-11.25	0	2	0	37	220.322	2	↓ MOL2 SDF SMILES Flexibase

53397447

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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)	1.55	5.2	-16.71	1	4	0	51	296.417	6	↓ MOL2 SDF SMILES Flexibase

36162527

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83146

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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)	2.49	3.94	-5.34	3	3	0	51	231.733	2	↓ MOL2 SDF SMILES Flexibase

12222123

Analogs

20187691
20187695

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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)	2.11	-1.6	-44.09	3	5	1	64	339.51	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	-1.51	-76.95	4	5	2	65	340.518	7	↓ MOL2 SDF SMILES Flexibase

22357512

Analogs

7067114

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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)	4.23	7.47	-4.33	1	2	0	25	272.826	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	7.87	-29.87	2	2	1	26	273.834	4	↓ MOL2 SDF SMILES Flexibase

1782902

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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	4.92	-51.05	2	4	-1	79	239.301	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.37	-43.77	3	4	0	80	240.309	3	↓ MOL2 SDF SMILES Flexibase

2576717

Analogs

39331976

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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)	2.15	4.43	-6.79	2	2	0	39	196.3	1	↓ MOL2 SDF SMILES Flexibase

69200671

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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)	3.55	7.42	-9.29	1	3	0	42	280.418	5	↓ MOL2 SDF SMILES Flexibase

55049179

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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	3.03	-23	1	6	0	79	373.525	7	↓ MOL2 SDF SMILES Flexibase

55049207

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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)	0.30	4.48	-17.65	1	5	0	62	323.443	5	↓ MOL2 SDF SMILES Flexibase

55049237

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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)	0.53	5.19	-17.93	1	5	0	62	337.47	5	↓ MOL2 SDF SMILES Flexibase

65546419

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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)	1.87	6.29	-16.4	2	6	0	80	367.496	8	↓ MOL2 SDF SMILES Flexibase

65581417

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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)	2.56	4.9	-22.69	4	6	0	97	380.539	9	↓ MOL2 SDF SMILES Flexibase

65595829

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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)	2.21	5.9	-13.42	2	5	0	71	335.454	7	↓ MOL2 SDF SMILES Flexibase

69757923

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8748145

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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)	2.22	5.34	-13.34	2	5	0	71	323.443	6	↓ MOL2 SDF SMILES Flexibase

66983941

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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)	2.94	6.73	-16.27	1	5	0	54	353.513	8	↓ MOL2 SDF SMILES Flexibase

69848812

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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)	1.84	4.62	-16.69	0	3	0	39	253.348	4	↓ MOL2 SDF SMILES Flexibase

70089838

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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)	3.63	5.91	-39.64	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	5.7	-4.07	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

70089858

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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)	1.62	5.82	-45.76	3	2	1	41	267.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.54	-4.56	2	2	0	39	266.435	3	↓ MOL2 SDF SMILES Flexibase

70089859

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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)	1.62	5.82	-45.79	3	2	1	41	267.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.51	-5.66	2	2	0	39	266.435	3	↓ MOL2 SDF SMILES Flexibase

70089882

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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)	3.18	7.19	-37.04	2	2	1	29	267.443	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	5.96	-4.34	1	2	0	25	266.435	4	↓ MOL2 SDF SMILES Flexibase

70089883

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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)	1.98	5.37	-41.08	2	3	1	39	269.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	3.97	-6.27	1	3	0	34	268.407	6	↓ MOL2 SDF SMILES Flexibase

70090095

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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)	2.85	7.82	-9.87	0	3	0	39	267.375	5	↓ MOL2 SDF SMILES Flexibase

70092440

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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)	3.11	7.68	-41.88	2	2	1	29	267.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.48	-4.43	1	2	0	25	266.435	5	↓ MOL2 SDF SMILES Flexibase

41201957

Analogs

41062122
41062123

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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)	3.47	5.54	-38.27	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.3	-6.16	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

41201986

Analogs

41201989
41062117
41062118

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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)	1.47	5.46	-44.99	3	2	1	41	267.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.18	-5.63	2	2	0	39	266.435	3	↓ MOL2 SDF SMILES Flexibase

41201989

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41201986
41062117
41062118

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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)	1.47	5.47	-45.25	3	2	1	41	267.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.16	-6.82	2	2	0	39	266.435	3	↓ MOL2 SDF SMILES Flexibase

41202013

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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)	2.70	7.43	-10.94	0	3	0	39	267.375	5	↓ MOL2 SDF SMILES Flexibase

41203596

Analogs

41203599

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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	6.24	-46.83	3	2	1	41	267.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.93	-7.31	2	2	0	39	266.435	5	↓ MOL2 SDF SMILES Flexibase

41203599

Analogs

41203596

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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	6.24	-46.81	3	2	1	41	267.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.95	-6.33	2	2	0	39	266.435	5	↓ MOL2 SDF SMILES Flexibase

41203602

Analogs

41203605
41203676
41203679

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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)	1.46	5.97	-46.17	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.68	-6.06	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

41203605

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41203676
41203679
41203602

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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)	1.46	5.97	-45.32	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.63	-7.43	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

41203613

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41203616
41203625

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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)	3.54	5.82	-38.59	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	5.56	-7.61	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

41203616

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41203625
41203613

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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)	3.54	5.84	-38.83	3	2	1	41	267.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	5.63	-5.32	2	2	0	39	266.435	4	↓ MOL2 SDF SMILES Flexibase

41203625

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41203613
41203616

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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)	4.05	6.33	-39.29	3	2	1	41	281.47	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	6.28	-6.39	2	2	0	39	280.462	5	↓ MOL2 SDF SMILES Flexibase

41203676

Analogs

41203679
41203602
41203605

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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	6.33	-45.76	3	2	1	41	281.47	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.05	-6.07	2	2	0	39	280.462	4	↓ MOL2 SDF SMILES Flexibase

41203679

Analogs

41203602
41203676
41203605

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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	6.33	-45.81	3	2	1	41	281.47	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.02	-7.19	2	2	0	39	280.462	4	↓ MOL2 SDF SMILES Flexibase

41210945

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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)	3.13	4.85	-5.46	0	1	0	13	201.703	1	↓ MOL2 SDF SMILES Flexibase

41225041

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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)	1.62	4.27	-41.38	2	2	1	29	211.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	2.86	-6.56	1	2	0	25	210.327	3	↓ MOL2 SDF SMILES Flexibase

41244838

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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)	2.02	5.03	-44.2	2	2	1	29	225.362	4	↓ MOL2 SDF SMILES Flexibase

49283984

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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)	3.87	5.86	-7.31	2	4	0	54	378.704	4	↓ MOL2 SDF SMILES Flexibase

49394213

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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)	1.42	5.11	-13.9	1	5	0	68	310.4	6	↓ MOL2 SDF SMILES Flexibase

49418969

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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)	3.28	6.77	-9.29	1	4	0	51	316.835	5	↓ MOL2 SDF SMILES Flexibase

49418970

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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)	3.28	6.7	-9.35	1	4	0	51	316.835	5	↓ MOL2 SDF SMILES Flexibase

49525174

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	7.55	-7.91	1	3	0	42	300.836	5	↓ MOL2 SDF SMILES Flexibase

42137827

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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)	0.97	1.49	-81.48	3	7	0	115	347.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	1.09	-47.21	2	7	-1	113	346.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	1.74	-65.59	4	7	1	116	348.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8135
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 = 8135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8135&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": "8135"        

    });
</script>

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