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ZINC Item

Suppliers, Protomers, & Similar Substances

39266314

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.50	13.76	-33.22	2	7	1	80	470.634	9	↓ MOL2 SDF SMILES Flexibase

39266316

Analogs

5592733
5592453

Draw Identity 99% 90% 80% 70%

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)	4.93	13.27	-37.14	2	9	1	103	536.649	10	↓ MOL2 SDF SMILES Flexibase

39266318

Analogs

58283477
58283478
58283479
58283480

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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)	3.06	11.23	-92.18	4	9	2	97	529.726	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.52	-53.84	3	9	1	103	528.718	11	↓ MOL2 SDF SMILES Flexibase

39266319

Analogs

58283477
58283478
58283479
58283480

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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)	3.06	10.66	-83.99	4	9	2	97	529.726	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.23	-50.4	3	9	1	103	528.718	11	↓ MOL2 SDF SMILES Flexibase

39266320

Analogs

58283477
58283478
58283479
58283480
21776002

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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)	4.06	11.17	-36.79	3	9	1	95	536.697	10	↓ MOL2 SDF SMILES Flexibase

39266322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	11.03	-44.21	2	7	1	80	452.522	9	↓ MOL2 SDF SMILES Flexibase

39266325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	12.97	-33.32	2	7	1	80	456.607	9	↓ MOL2 SDF SMILES Flexibase

39266326

Analogs

51836438
51838282
51838285
51840949
51840951

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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)	3.42	13.98	-84.05	4	8	2	87	539.765	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	11.49	-46.74	3	8	1	94	538.757	10	↓ MOL2 SDF SMILES Flexibase

39266327

Analogs

51836438
51838282
51838285
51840949
51840951

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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)	3.42	13.18	-82.36	4	8	2	87	539.765	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	10.84	-49.04	3	8	1	94	538.757	10	↓ MOL2 SDF SMILES Flexibase

39266329

Analogs

41624398
41624400
41624402
41624404

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	11.03	-44.38	2	7	1	80	452.522	9	↓ MOL2 SDF SMILES Flexibase

39266330

Analogs

51047409
51047411
51055252
51055254
51055256

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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)	3.25	12.04	-89.71	4	8	2	87	535.68	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	9.4	-51.5	3	8	1	94	534.672	10	↓ MOL2 SDF SMILES Flexibase

39266331

Analogs

51047409
51047411
51055252
51055254
51055256

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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)	3.25	11.45	-82.11	4	8	2	87	535.68	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	9.09	-49.14	3	8	1	94	534.672	10	↓ MOL2 SDF SMILES Flexibase

39266333

Analogs

51001501
51001505
51047222
51047224
57869360

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	10.49	-43.25	2	10	1	116	502.588	10	↓ MOL2 SDF SMILES Flexibase

39266335

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.25	15.09	-43.32	2	7	1	80	524.707	11	↓ MOL2 SDF SMILES Flexibase

39266337

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.23	11.86	-48.79	2	7	1	80	484.539	10	↓ MOL2 SDF SMILES Flexibase

39266339

Analogs

41624465
41624467
41624469
41624471

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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)	4.31	10.64	-48.27	2	8	1	89	500.538	11	↓ MOL2 SDF SMILES Flexibase

39266341

Analogs

12886078
12886072
8791212

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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)	5.09	13.78	-47.84	2	8	1	89	508.639	11	↓ MOL2 SDF SMILES Flexibase

39266343

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.11	11.48	-43.63	2	7	1	80	468.977	9	↓ MOL2 SDF SMILES Flexibase

39266345

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.36	15.75	-40.42	1	5	1	51	449.615	9	↓ MOL2 SDF SMILES Flexibase

39266347

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.29	15.34	-44.19	1	6	1	60	465.614	10	↓ MOL2 SDF SMILES Flexibase

39266350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	11.46	-38.35	2	8	1	104	441.552	9	↓ MOL2 SDF SMILES Flexibase

39266351

Analogs

51047768
51055863
51055865
51055867
51055869

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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)	2.73	12.46	-91.68	4	9	2	111	524.71	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	9.97	-54.86	3	9	1	117	523.702	10	↓ MOL2 SDF SMILES Flexibase

39266352

Analogs

51047768
51055863
51055865
51055867
51055869

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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)	2.73	12.28	-99.31	4	9	2	111	524.71	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	9.77	-59.79	3	9	1	117	523.702	10	↓ MOL2 SDF SMILES Flexibase

39266354

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.13	10.21	-52.03	2	9	1	98	434.561	9	↓ MOL2 SDF SMILES Flexibase

39266355

Analogs

50997455
50997457
51052701
51052703
51052705

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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)	2.80	11.19	-41.09	3	10	1	104	524.69	9	↓ MOL2 SDF SMILES Flexibase

39266357

Analogs

44872725
44872730
55341032
9980818
9980815

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	10.29	-44.48	1	9	1	99	471.578	10	↓ MOL2 SDF SMILES Flexibase

39266361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	9.5	-36.09	1	8	1	90	455.579	9	↓ MOL2 SDF SMILES Flexibase

39266363

Analogs

22010413
22010416
4974216

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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)	4.06	13.06	-49.77	2	8	1	93	499.657	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.96	-38.72	1	8	0	99	498.649	10	↓ MOL2 SDF SMILES Flexibase

39266365

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.47	15.45	-33.29	1	8	1	84	527.711	10	↓ MOL2 SDF SMILES Flexibase

39266367

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.06	11.8	-33.56	1	7	1	70	451.971	8	↓ MOL2 SDF SMILES Flexibase

39266369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	12.62	-42.12	1	8	1	90	435.541	11	↓ MOL2 SDF SMILES Flexibase

39266370

Analogs

11662326

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	13.41	-43.41	2	9	1	97	525.67	11	↓ MOL2 SDF SMILES Flexibase

39266372

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)	3.76	14.28	-42.99	2	8	1	85	481.617	10	↓ MOL2 SDF SMILES Flexibase

39266374

Analogs

28955114

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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)	3.49	13.45	-87.87	3	8	2	84	540.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	10.81	-52.41	2	8	1	90	539.77	10	↓ MOL2 SDF SMILES Flexibase

39266375

Analogs

28955114

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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)	3.49	12.65	-86.55	3	8	2	84	540.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	10.3	-56.4	2	8	1	90	539.77	10	↓ MOL2 SDF SMILES Flexibase

39266379

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)	3.58	13.18	-54.03	2	9	1	98	496.632	10	↓ MOL2 SDF SMILES Flexibase

39266381

Analogs

9710909
32806005
32806006

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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)	3.74	10.91	-42.4	3	8	1	86	526.727	10	↓ MOL2 SDF SMILES Flexibase

39266385

Analogs

11948012
11948004

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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)	4.97	16.73	-81.86	3	6	2	58	532.773	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	14.16	-46.31	2	6	1	65	531.765	10	↓ MOL2 SDF SMILES Flexibase

39266386

Analogs

11948012
11948004

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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)	4.97	16.39	-80.91	3	6	2	58	532.773	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	13.8	-53.37	2	6	1	65	531.765	10	↓ MOL2 SDF SMILES Flexibase

39266389

Analogs

40930122

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.67	11.23	-37.17	1	8	1	90	441.552	9	↓ MOL2 SDF SMILES Flexibase

39266390

Analogs

14161137
12597586

Draw Identity 99% 90% 80% 70%

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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)	3.34	11.98	-89.86	3	9	2	97	524.71	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	9.35	-53.42	2	9	1	104	523.702	10	↓ MOL2 SDF SMILES Flexibase

39266391

Analogs

14161137
12597586

Draw Identity 99% 90% 80% 70%

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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)	3.34	12	-91.57	3	9	2	97	524.71	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	9.49	-54.49	2	9	1	104	523.702	10	↓ MOL2 SDF SMILES Flexibase

39266392

Analogs

31045652
31053487
31053483
31046751
31046747

Draw Identity 99% 90% 80% 70%

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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)	4.34	11.78	-44.71	2	9	1	96	531.681	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 603887
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 = 603887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=603887&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": "603887"        

    });
</script>

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