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ZINC Item

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36878848

Analogs

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Popular Name: tert-butyl tert-butyl

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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	5.59	-8.44	1	5	0	54	277.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.08	-36.39	2	5	1	56	278.376	4	↓ MOL2 SDF SMILES Flexibase

36978171

Analogs

45652827
45652830

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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)	2.10	3.4	-42.53	2	5	1	48	266.365	6	↓ MOL2 SDF SMILES Flexibase

36978177

Analogs

45652827
45652830

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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	4.59	-40.23	2	5	1	48	294.419	7	↓ MOL2 SDF SMILES Flexibase

36978179

Analogs

45652827
45652830

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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)	2.48	4.07	-41.47	2	5	1	48	280.392	7	↓ MOL2 SDF SMILES Flexibase

36978185

Analogs

45652827
45652830

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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)	2.98	4.81	-42.21	2	5	1	48	294.419	8	↓ MOL2 SDF SMILES Flexibase

36978444

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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)	2.91	4.58	-40.51	2	5	1	48	294.419	6	↓ MOL2 SDF SMILES Flexibase

36978446

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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)	2.91	4.91	-41.47	2	5	1	48	294.419	6	↓ MOL2 SDF SMILES Flexibase

36978448

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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)	2.91	4.28	-41.55	2	5	1	48	294.419	6	↓ MOL2 SDF SMILES Flexibase

36978450

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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)	2.91	4.6	-41.3	2	5	1	48	294.419	6	↓ MOL2 SDF SMILES Flexibase

37070438

Analogs

45653862
45653864

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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	3.4	-40.61	2	4	1	39	222.312	3	↓ MOL2 SDF SMILES Flexibase

37070441

Analogs

45653862
45653864

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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)	2.66	4.59	-38.27	2	4	1	39	250.366	4	↓ MOL2 SDF SMILES Flexibase

37070443

Analogs

45653862
45653864

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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)	2.37	4.06	-39.62	2	4	1	39	236.339	4	↓ MOL2 SDF SMILES Flexibase

37070448

Analogs

45653862
45653864

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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)	2.87	4.8	-40.37	2	4	1	39	250.366	5	↓ MOL2 SDF SMILES Flexibase

37070786

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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	4.57	-39.07	2	4	1	39	250.366	3	↓ MOL2 SDF SMILES Flexibase

37070787

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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	4.9	-37.31	2	4	1	39	250.366	3	↓ MOL2 SDF SMILES Flexibase

37070788

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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	4.26	-39.52	2	4	1	39	250.366	3	↓ MOL2 SDF SMILES Flexibase

37070789

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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	4.57	-39.4	2	4	1	39	250.366	3	↓ MOL2 SDF SMILES Flexibase

69738041

Analogs

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Popular Name: tert-butyl tert-butyl

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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	4.24	-17.7	2	7	0	84	348.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.73	-45.12	3	7	1	85	349.455	7	↓ MOL2 SDF SMILES Flexibase

69744615

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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)	2.54	4.87	-20.89	2	6	0	74	332.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.37	-48.69	3	6	1	76	333.456	6	↓ MOL2 SDF SMILES Flexibase

69810872

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)	2.81	5.79	-10.19	1	4	0	45	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.28	-37.12	2	4	1	46	260.361	3	↓ MOL2 SDF SMILES Flexibase

69870458

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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	6.51	-11.12	1	4	0	45	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.01	-38.49	2	4	1	46	272.372	4	↓ MOL2 SDF SMILES Flexibase

69896418

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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)	4.32	7.83	-10.52	1	4	0	45	303.45	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	8.33	-38.27	2	4	1	46	304.458	7	↓ MOL2 SDF SMILES Flexibase

69896420

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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)	4.32	7.58	-10.96	1	4	0	45	303.45	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	8.08	-38.47	2	4	1	46	304.458	7	↓ MOL2 SDF SMILES Flexibase

37185500

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)	2.66	2.96	-10.32	1	6	0	64	279.34	5	↓ MOL2 SDF SMILES Flexibase

37185501

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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)	1.57	2.19	-12.62	1	5	0	54	249.314	3	↓ MOL2 SDF SMILES Flexibase

37185522

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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)	1.12	3.48	-45.45	2	6	1	59	293.391	5	↓ MOL2 SDF SMILES Flexibase

37185624

Analogs

37872647
37872648
37872659

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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)	2.37	2.13	-6.09	1	4	0	37	245.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.41	-41.8	2	4	1	39	246.334	4	↓ MOL2 SDF SMILES Flexibase

37185625

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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)	3.89	5.86	-40.54	2	4	1	39	276.404	5	↓ MOL2 SDF SMILES Flexibase

37185645

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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)	1.49	-0.4	-13.02	3	6	0	80	250.302	3	↓ MOL2 SDF SMILES Flexibase

37185665

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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)	3.14	2.15	-7.2	1	4	0	37	289.301	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	4.26	-46.99	2	4	1	39	290.309	5	↓ MOL2 SDF SMILES Flexibase

37187059

Analogs

37785808

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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)	2.26	4.5	-9.33	1	5	0	54	249.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.99	-37.59	2	5	1	56	250.322	4	↓ MOL2 SDF SMILES Flexibase

37187060

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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)	1.17	3.68	-10.03	1	4	0	45	219.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.23	-38.89	2	4	1	46	220.296	2	↓ MOL2 SDF SMILES Flexibase

37187081

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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	5.07	-43.04	2	5	1	50	263.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.53	-87.13	3	5	2	51	264.373	4	↓ MOL2 SDF SMILES Flexibase

37187184

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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)	1.97	3.68	-5.3	1	3	0	28	215.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.96	-39.81	2	3	1	29	216.308	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.44	-83.05	3	3	2	31	217.316	3	↓ MOL2 SDF SMILES Flexibase

37187185

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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	7.41	-38.57	2	3	1	29	246.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	7.89	-81.95	3	3	2	31	247.386	4	↓ MOL2 SDF SMILES Flexibase

37187205

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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)	1.09	1.16	-12.07	3	5	0	71	220.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	1.61	-39.58	4	5	1	72	221.284	2	↓ MOL2 SDF SMILES Flexibase

37187225

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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)	2.74	3.7	-6.38	1	3	0	28	259.275	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.81	-44.99	2	3	1	29	260.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	6.26	-90.11	3	3	2	31	261.291	4	↓ MOL2 SDF SMILES Flexibase

37275337

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)	2.29	6.16	-37.65	2	6	1	59	293.391	5	↓ MOL2 SDF SMILES Flexibase

37275338

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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)	1.20	5.38	-38.48	2	5	1	50	263.365	3	↓ MOL2 SDF SMILES Flexibase

37275474

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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)	2.00	5.34	-31.7	2	4	1	33	259.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.62	-87.06	3	4	2	34	260.385	4	↓ MOL2 SDF SMILES Flexibase

37275476

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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)	3.52	9.1	-85.41	3	4	2	34	290.455	5	↓ MOL2 SDF SMILES Flexibase

37275501

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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)	1.12	2.81	-39.25	4	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase

37275517

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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)	2.77	5.36	-32.42	2	4	1	33	303.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.46	-90.96	3	4	2	34	304.36	5	↓ MOL2 SDF SMILES Flexibase

37275630

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45651829
45651832

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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)	1.38	4.74	-37.77	2	6	1	59	293.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.86	-9.22	1	6	0	58	292.383	4	↓ MOL2 SDF SMILES Flexibase

37275672

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45651829
45651832

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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)	2.18	4.63	-30.35	2	5	1	42	289.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.41	-79.02	3	5	2	43	290.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.05	-37.32	2	5	1	42	289.403	5	↓ MOL2 SDF SMILES Flexibase

37275676

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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	2.22	-36.94	4	7	1	85	294.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	1.34	-10.79	3	7	0	84	293.371	4	↓ MOL2 SDF SMILES Flexibase

37282953

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45652827
45652830

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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)	1.46	2.39	-14.13	1	6	0	64	293.367	6	↓ MOL2 SDF SMILES Flexibase

37282974

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45652827
45652830

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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)	2.26	2.33	-7.7	1	5	0	47	289.379	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.61	-43.55	2	5	1	48	290.387	7	↓ MOL2 SDF SMILES Flexibase

37282976

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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)	1.38	-0.19	-14.53	3	7	0	90	294.355	6	↓ MOL2 SDF SMILES Flexibase

37283564

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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)	1.97	4.21	-12.54	1	4	0	45	253.733	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102898
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 = 102898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102898&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": "102898"        

    });
</script>

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