ZINC 12

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ZINC Item

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52813322

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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)	0.69	5.54	-33.94	3	5	1	64	249.338	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.02	-9.85	2	5	0	62	248.33	1	↓ MOL2 SDF SMILES Flexibase

18943399

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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)	3.04	8.25	-11.38	1	4	0	31	344.406	6	↓ MOL2 SDF SMILES Flexibase

18943400

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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)	2.39	6.89	-12.62	1	4	0	31	318.368	4	↓ MOL2 SDF SMILES Flexibase

18943402

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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)	2.77	7.71	-11.92	1	4	0	31	332.395	5	↓ MOL2 SDF SMILES Flexibase

19994010

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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	6.27	-14.3	0	7	0	82	264.285	2	↓ MOL2 SDF SMILES Flexibase

19994026

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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)	2.46	7.71	-11.54	0	7	0	82	306.366	3	↓ MOL2 SDF SMILES Flexibase

53421078

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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)	2.19	6.24	-5.25	0	4	0	29	303.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.15	-35.84	1	4	1	30	304.336	5	↓ MOL2 SDF SMILES Flexibase

21532609

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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	6.53	-10.42	1	6	0	66	386.418	5	↓ MOL2 SDF SMILES Flexibase

21532612

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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	6.28	-9.01	1	6	0	66	386.418	5	↓ MOL2 SDF SMILES Flexibase

23001916

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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	4.03	-9.92	0	5	0	54	357.785	3	↓ MOL2 SDF SMILES Flexibase

37066592

Analogs

45689303
45689333

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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)	2.32	7.4	-38.93	3	5	1	56	279.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	5.4	-4.33	2	5	0	55	278.4	3	↓ MOL2 SDF SMILES Flexibase

37066593

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45689310
45689321

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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)	2.26	6.44	-39.16	3	5	1	56	279.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.44	-5.12	2	5	0	55	278.4	4	↓ MOL2 SDF SMILES Flexibase

37066595

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45689310
45689321

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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	5.75	-39.43	3	5	1	56	265.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	3.75	-5.29	2	5	0	55	264.373	4	↓ MOL2 SDF SMILES Flexibase

37066596

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45689303
45689333

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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)	1.88	5.86	-39.16	3	5	1	56	265.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.87	-5.18	2	5	0	55	264.373	3	↓ MOL2 SDF SMILES Flexibase

37066597

Analogs

45689294

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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	4.95	-39.49	3	5	1	56	251.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	2.95	-5.45	2	5	0	55	250.346	3	↓ MOL2 SDF SMILES Flexibase

37066598

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45689292

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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	3.98	-36.11	3	5	1	56	237.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	1.97	-5.75	2	5	0	55	236.319	2	↓ MOL2 SDF SMILES Flexibase

54700331

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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)	0.82	5.11	-39.11	2	3	1	33	196.249	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	3.83	-4.73	1	3	0	28	195.241	1	↓ MOL2 SDF SMILES Flexibase

54700354

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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)	0.49	4.28	-45.45	3	4	1	47	253.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	6.06	-107.6	4	4	2	48	254.353	4	↓ MOL2 SDF SMILES Flexibase

54700356

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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)	0.22	3.51	-45.58	3	4	1	47	239.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.88	-33.98	3	4	1	47	239.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	5.27	-117.45	4	4	2	48	240.326	3	↓ MOL2 SDF SMILES Flexibase

54700358

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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)	0.76	6.84	-99.03	4	4	2	48	268.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.06	-44.92	3	4	1	47	267.372	5	↓ MOL2 SDF SMILES Flexibase

54700361

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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	5.3	-44.98	3	4	1	47	267.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.76	-112.05	4	4	2	48	268.38	4	↓ MOL2 SDF SMILES Flexibase

54700362

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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	5.47	-44.95	3	4	1	47	267.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.78	-112.1	4	4	2	48	268.38	4	↓ MOL2 SDF SMILES Flexibase

54700364

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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	7.63	-93.51	4	4	2	48	282.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	5.85	-44.46	3	4	1	47	281.399	6	↓ MOL2 SDF SMILES Flexibase

54700367

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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)	1.36	5.61	-46.47	3	4	1	47	281.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.89	-113.52	4	4	2	48	282.407	5	↓ MOL2 SDF SMILES Flexibase

54700368

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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)	1.36	5.51	-45.7	3	4	1	47	281.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.85	-113.23	4	4	2	48	282.407	5	↓ MOL2 SDF SMILES Flexibase

57996620

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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)	0.35	6.9	-23.6	0	9	0	107	395.485	8	↓ MOL2 SDF SMILES Flexibase

2574894

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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)	2.53	0.17	-40.38	1	4	1	37	381.216	4	↓ MOL2 SDF SMILES Flexibase

14249631

Analogs

16422322
16422324
16422347
16422428
50275435

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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)	2.19	6.07	-44.76	2	5	1	50	331.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.09	-10.44	1	5	0	48	330.354	5	↓ MOL2 SDF SMILES Flexibase

69466148

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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)	1.82	6.9	-12.27	0	4	0	36	298.184	1	↓ MOL2 SDF SMILES Flexibase

54917848

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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	7.29	-55.07	1	6	0	78	263.297	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	7.01	-51.33	0	6	-1	77	262.289	2	↓ MOL2 SDF SMILES Flexibase

69570805

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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	5.7	-37.37	2	7	1	87	267.309	4	↓ MOL2 SDF SMILES Flexibase

69698148

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	5.46	-45.78	2	7	1	87	267.309	4	↓ MOL2 SDF SMILES Flexibase

65505331

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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)	2.55	8.31	-40.86	2	5	1	50	345.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.56	-12.74	1	5	0	48	344.381	5	↓ MOL2 SDF SMILES Flexibase

55504522

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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)	0.73	7.26	-14.03	0	7	0	72	307.35	5	↓ MOL2 SDF SMILES Flexibase

65552136

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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)	1.77	10.38	-40.03	1	6	1	65	350.874	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	8.63	-9.39	0	6	0	63	349.866	5	↓ MOL2 SDF SMILES Flexibase

65604623

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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	9.24	-49.71	2	7	1	77	345.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.23	-13.2	1	7	0	75	344.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	9.52	-108.11	3	7	2	78	346.479	5	↓ MOL2 SDF SMILES Flexibase

65604629

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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	9	-48.72	2	7	1	77	345.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.98	-12.36	1	7	0	75	344.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	9.28	-106.76	3	7	2	78	346.479	5	↓ MOL2 SDF SMILES Flexibase

66054678

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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)	1.99	6.74	-33.79	3	6	1	73	293.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.38	-6.74	2	6	0	72	292.383	3	↓ MOL2 SDF SMILES Flexibase

69848550

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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)	2.01	7.16	-9.76	0	4	0	36	251.305	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	7.49	-37.82	1	4	1	38	252.313	2	↓ MOL2 SDF SMILES Flexibase

67459992

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Popular Name: ethyl ethyl

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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)	1.25	9.36	-39.42	1	6	1	71	289.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.61	-10.7	0	6	0	69	288.351	5	↓ MOL2 SDF SMILES Flexibase

48948618

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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)	1.77	8.34	-11.52	0	5	0	60	272.352	3	↓ MOL2 SDF SMILES Flexibase

48960265

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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)	0.76	5.17	-14.4	0	6	0	77	294.38	3	↓ MOL2 SDF SMILES Flexibase

49228636

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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)	1.18	3.81	-16.13	0	5	0	54	273.333	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.19	-33.65	1	5	1	55	274.341	2	↓ MOL2 SDF SMILES Flexibase

49237323

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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)	0.63	4.8	-37.15	3	6	1	87	274.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	3.6	-30.33	2	6	0	91	273.34	3	↓ MOL2 SDF SMILES Flexibase

49237325

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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)	0.63	4.93	-37.61	3	6	1	87	274.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	3.57	-31.69	2	6	0	91	273.34	3	↓ MOL2 SDF SMILES Flexibase

49269221

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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)	1.21	5.72	-13.51	1	6	0	72	259.313	1	↓ MOL2 SDF SMILES Flexibase

49269224

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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)	1.59	6.57	-13.04	1	6	0	72	273.34	2	↓ MOL2 SDF SMILES Flexibase

49321079

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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)	0.16	4.9	-52.43	3	8	1	109	280.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.26	-12.72	2	8	0	108	279.3	4	↓ MOL2 SDF SMILES Flexibase

49321101

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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)	-0.05	5.12	-42.69	3	8	1	109	280.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	3.5	-14.33	2	8	0	108	279.3	4	↓ MOL2 SDF SMILES Flexibase

37331760

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42796251

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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)	2.23	8.77	-36.73	1	6	1	66	271.728	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.76	-5.33	0	6	0	65	270.72	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22764
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 = 22764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22764&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": "22764"        

    });
</script>

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