ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906142

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)	2.20	5.64	-38.95	2	3	1	37	243.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	4.57	-9.11	1	3	0	32	242.388	3	↓ MOL2 SDF SMILES Flexibase

50906144

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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)	2.20	5.68	-38.88	2	3	1	37	243.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	4.38	-6.17	1	3	0	32	242.388	3	↓ MOL2 SDF SMILES Flexibase

35624154

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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)	-0.43	0.33	-39.4	3	4	1	57	217.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	-0.81	-11.8	2	4	0	53	216.306	1	↓ MOL2 SDF SMILES Flexibase

35624156

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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)	-0.43	0.27	-42.07	3	4	1	57	217.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	-0.8	-11.87	2	4	0	53	216.306	1	↓ MOL2 SDF SMILES Flexibase

35624158

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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)	-0.43	0.31	-42.03	3	4	1	57	217.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	-0.99	-8.48	2	4	0	53	216.306	1	↓ MOL2 SDF SMILES Flexibase

35624160

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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)	-0.43	0.31	-39.1	3	4	1	57	217.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	-0.98	-8.49	2	4	0	53	216.306	1	↓ MOL2 SDF SMILES Flexibase

36135538

Analogs

53127153
53127155
53127333
53127335
53127669

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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)	0.07	1.26	-8.36	2	4	0	53	230.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.32	-39.43	3	4	1	57	231.341	2	↓ MOL2 SDF SMILES Flexibase

36135539

Analogs

53127153
53127155
53127333
53127335
53127669

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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)	0.07	1.32	-8.49	2	4	0	53	230.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.32	-38.44	3	4	1	57	231.341	2	↓ MOL2 SDF SMILES Flexibase

36135541

Analogs

53127153
53127155
53127333
53127335
53127669

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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)	0.07	0.99	-6.28	2	4	0	53	230.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.31	-37.44	3	4	1	57	231.341	2	↓ MOL2 SDF SMILES Flexibase

36135542

Analogs

53127153
53127155
53127333
53127335
53127669

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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)	0.07	1.03	-5.88	2	4	0	53	230.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	2.39	-39.28	3	4	1	57	231.341	2	↓ MOL2 SDF SMILES Flexibase

36136425

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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)	-0.31	1.87	-49.93	3	5	1	66	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	0.72	-15.25	2	5	0	61	257.359	2	↓ MOL2 SDF SMILES Flexibase

36136427

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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)	-0.31	1.85	-44.65	3	5	1	66	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	0.55	-13.18	2	5	0	61	257.359	2	↓ MOL2 SDF SMILES Flexibase

37083402

Analogs

37812683
37812684
37824198
37824199
37824200

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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)	1.58	3.72	-8.13	1	3	0	32	228.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	4.85	-38.98	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37083403

Analogs

37812683
37812684
37824198
37824199
37824200

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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)	1.58	3.76	-8	1	3	0	32	228.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	4.85	-38.23	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37083404

Analogs

37812683
37812684
37824198
37824199
37824200

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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)	1.58	3.61	-5.44	1	3	0	32	228.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	4.86	-38.06	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37083405

Analogs

37812683
37812684
37824198
37824199
37824200

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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)	1.58	3.61	-5.16	1	3	0	32	228.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	4.86	-37.98	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

62843000

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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)	0.07	3.36	-50.91	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.51	-69.63	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62843001

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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)	0.07	3.19	-48.17	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.47	-67.86	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62845398

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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)	0.41	3.82	-48.96	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.89	-67.47	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62845399

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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)	0.41	3.63	-45.4	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.92	-67.21	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62845504

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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	4.61	-50.44	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	5.75	-69.42	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62845505

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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	4.39	-45.76	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	5.68	-67.52	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62870495

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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)	0.07	3.79	-54.99	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.96	-56.55	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62870496

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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)	0.07	3.78	-55.1	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.85	-73.24	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62870497

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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)	0.07	3.62	-49.96	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.94	-72.84	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62870498

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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)	0.07	3.59	-50.24	1	5	-1	72	257.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	4.89	-57.1	2	5	0	77	258.343	2	↓ MOL2 SDF SMILES Flexibase

62870923

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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)	0.41	4.3	-54.31	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	5.46	-55.58	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62870924

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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)	0.41	4.24	-54.34	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	5.31	-72.1	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62870925

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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)	0.41	4.12	-49.21	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	5.43	-71.99	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62870926

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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)	0.41	4.05	-49.41	1	5	-1	72	271.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	5.35	-55.93	2	5	0	77	272.37	3	↓ MOL2 SDF SMILES Flexibase

62871319

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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	5.05	-54.82	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.2	-55.93	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62871320

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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	5.01	-55.05	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.08	-72.91	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62871321

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)	0.97	4.87	-49.7	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.18	-72.87	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62871322

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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	4.82	-49.95	1	5	-1	72	285.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	6.12	-56.38	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

62957870

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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)	1.70	3.93	-8.94	1	3	0	32	242.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	4.99	-39	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62957871

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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)	1.70	3.74	-5.71	1	3	0	32	242.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.03	-38.97	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62958091

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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)	2.04	4.4	-8.76	1	3	0	32	256.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.47	-39.31	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

62958092

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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)	2.04	4.21	-5.62	1	3	0	32	256.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.49	-38.99	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

69486956

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Popular Name: tert-butyl tert-butyl

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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	6.78	-12.63	0	5	0	50	300.424	3	↓ MOL2 SDF SMILES Flexibase

69742019

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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)	0.85	4.22	-18.23	2	6	0	84	341.477	4	↓ MOL2 SDF SMILES Flexibase

69742020

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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)	0.85	4.08	-15.14	2	6	0	84	341.477	4	↓ MOL2 SDF SMILES Flexibase

69742022

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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)	0.85	4.23	-13.96	2	6	0	84	341.477	4	↓ MOL2 SDF SMILES Flexibase

69742023

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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)	0.85	4.98	-21.66	2	6	0	84	341.477	4	↓ MOL2 SDF SMILES Flexibase

69794090

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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)	1.37	3.87	-9.13	1	3	0	32	228.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.02	-39.21	2	3	1	37	229.369	1	↓ MOL2 SDF SMILES Flexibase

69794092

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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)	1.37	3.7	-6.15	1	3	0	32	228.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5	-39.01	2	3	1	37	229.369	1	↓ MOL2 SDF SMILES Flexibase

69820268

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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)	1.37	8.26	-14.46	0	5	0	50	342.505	5	↓ MOL2 SDF SMILES Flexibase

69820270

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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)	1.37	8.26	-14.51	0	5	0	50	342.505	5	↓ MOL2 SDF SMILES Flexibase

69918661

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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)	1.72	6.57	-13.09	0	5	0	50	328.478	4	↓ MOL2 SDF SMILES Flexibase

69918664

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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)	1.72	6.42	-12.35	0	5	0	50	328.478	4	↓ MOL2 SDF SMILES Flexibase

69918665

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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)	1.72	6.59	-11.04	0	5	0	50	328.478	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16626
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 = 16626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16626&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": "16626"        

    });
</script>

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