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ZINC Item

Suppliers, Protomers, & Similar Substances

22765507

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)	4.42	7.5	-8.63	1	4	0	45	383.854	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	9.89	-45.79	2	4	1	46	384.862	3	↓ MOL2 SDF SMILES Flexibase

23908034

Analogs

25748447
25748451

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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)	5.41	10.26	-9.16	1	4	0	45	413.565	4	↓ MOL2 SDF SMILES Flexibase

25463491

Analogs

12938999
12568811
25436185

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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)	5.78	10.81	-10.93	1	4	0	45	519.386	4	↓ MOL2 SDF SMILES Flexibase

54759262

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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)	2.89	6.58	-11.05	1	7	0	71	417.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	8.88	-44.87	2	7	1	72	418.521	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	9.23	-96.9	3	7	2	73	419.529	4	↓ MOL2 SDF SMILES Flexibase

65330784

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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)	3.59	8.79	-15.09	1	7	0	81	391.427	4	↓ MOL2 SDF SMILES Flexibase

65330785

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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)	3.62	8.68	-15.5	1	7	0	81	391.427	4	↓ MOL2 SDF SMILES Flexibase

65330786

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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)	4.21	9.98	-10.87	1	6	0	72	395.846	3	↓ MOL2 SDF SMILES Flexibase

65330787

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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)	4.64	10.48	-17.26	1	6	0	72	409.873	3	↓ MOL2 SDF SMILES Flexibase

65330788

Analogs

15864691

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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)	4.41	10.7	-15.61	1	6	0	72	389.455	3	↓ MOL2 SDF SMILES Flexibase

69896818

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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	8.81	-12.28	1	6	0	63	397.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	11.06	-44.7	2	6	1	64	398.49	4	↓ MOL2 SDF SMILES Flexibase

40445312

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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)	2.38	8.51	-57.09	1	4	0	57	256.305	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	8.81	-82.07	2	4	1	59	257.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.08	-55.83	0	4	-1	56	255.297	1	↓ MOL2 SDF SMILES Flexibase

40445317

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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	9.67	-53.74	1	4	0	57	284.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.25	-56.57	0	4	-1	56	283.351	2	↓ MOL2 SDF SMILES Flexibase

40445319

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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)	2.75	9.18	-53.8	1	4	0	57	270.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.89	-55.8	0	4	-1	56	269.324	2	↓ MOL2 SDF SMILES Flexibase

40445320

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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	9.94	-53.76	1	4	0	57	284.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.65	-55.72	0	4	-1	56	283.351	3	↓ MOL2 SDF SMILES Flexibase

41655166

Analogs

216500

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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)	2.78	9.16	-57.87	1	4	0	57	270.332	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.74	-57.17	0	4	-1	56	269.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.46	-82.75	2	4	1	59	271.34	1	↓ MOL2 SDF SMILES Flexibase

41655181

Analogs

3529933

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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)	3.15	9.84	-54.57	1	4	0	57	284.359	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.54	-57.15	0	4	-1	56	283.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10.14	-80.17	2	4	1	59	285.367	2	↓ MOL2 SDF SMILES Flexibase

41655199

Analogs

216500

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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)	3.24	6.36	-47.32	0	4	-1	56	310.16	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.79	-53.1	1	4	0	57	311.168	1	↓ MOL2 SDF SMILES Flexibase

41655211

Analogs

3529933

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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)	3.61	7.17	-47.22	0	4	-1	56	324.187	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	9.46	-49.84	1	4	0	57	325.195	2	↓ MOL2 SDF SMILES Flexibase

41655223

Analogs

216500

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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)	3.50	6.59	-47	0	4	-1	56	399.062	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.02	-52.84	1	4	0	57	400.07	1	↓ MOL2 SDF SMILES Flexibase

41655249

Analogs

3529933

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	7.4	-46.92	0	4	-1	56	413.089	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.7	-49.6	1	4	0	57	414.097	2	↓ MOL2 SDF SMILES Flexibase

41655271

Analogs

216500

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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	6.06	-48.03	0	4	-1	56	338.156	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	8.48	-54.04	1	4	0	57	339.164	1	↓ MOL2 SDF SMILES Flexibase

41655324

Analogs

3529933

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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	6.85	-47.98	0	4	-1	56	352.183	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	9.16	-50.87	1	4	0	57	353.191	2	↓ MOL2 SDF SMILES Flexibase

41655362

Analogs

216500

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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	5.99	-50.72	0	4	-1	56	320.166	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	8.41	-53.49	1	4	0	57	321.174	1	↓ MOL2 SDF SMILES Flexibase

41655428

Analogs

216500

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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)	2.78	9.12	-80.59	2	4	1	59	271.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.33	-52.95	0	4	-1	56	269.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.75	-53.89	1	4	0	57	270.332	1	↓ MOL2 SDF SMILES Flexibase

41655446

Analogs

3529933

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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)	3.15	9.78	-77.99	2	4	1	59	285.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.11	-52.88	0	4	-1	56	283.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	9.41	-50.58	1	4	0	57	284.359	2	↓ MOL2 SDF SMILES Flexibase

41655468

Analogs

216500

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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)	2.78	9.36	-81.7	2	4	1	59	271.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.63	-56.33	0	4	-1	56	269.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.06	-57.3	1	4	0	57	270.332	1	↓ MOL2 SDF SMILES Flexibase

41655486

Analogs

3529933

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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)	3.15	10.02	-79.13	2	4	1	59	285.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.41	-56.32	0	4	-1	56	283.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	9.71	-54.1	1	4	0	57	284.359	2	↓ MOL2 SDF SMILES Flexibase

41655503

Analogs

216500

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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)	2.01	7.01	-61.69	1	5	0	67	272.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.59	-59.85	0	5	-1	65	271.296	2	↓ MOL2 SDF SMILES Flexibase

41655521

Analogs

3529933

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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)	2.38	7.69	-58.43	1	5	0	67	286.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.4	-59.85	0	5	-1	65	285.323	3	↓ MOL2 SDF SMILES Flexibase

41655545

Analogs

216500

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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	9.1	-57.41	1	4	0	57	270.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	6.67	-56.68	0	4	-1	56	269.324	2	↓ MOL2 SDF SMILES Flexibase

41655564

Analogs

3529933

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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)	3.24	9.77	-54.16	1	4	0	57	284.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.46	-56.65	0	4	-1	56	283.351	3	↓ MOL2 SDF SMILES Flexibase

41655582

Analogs

216500

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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)	2.78	9.21	-79.68	2	4	1	59	271.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.48	-53.7	0	4	-1	56	269.324	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.91	-54.4	1	4	0	57	270.332	1	↓ MOL2 SDF SMILES Flexibase

41655604

Analogs

3529933

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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)	3.15	9.89	-77.06	2	4	1	59	285.367	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.29	-53.62	0	4	-1	56	283.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	9.58	-51.19	1	4	0	57	284.359	2	↓ MOL2 SDF SMILES Flexibase

41655720

Analogs

216500

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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)	1.23	5.41	-47.5	0	4	-1	56	277.25	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	7.84	-53.82	1	4	0	57	278.258	1	↓ MOL2 SDF SMILES Flexibase

41655764

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3529933

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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)	1.61	6.22	-47.32	0	4	-1	56	291.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	8.52	-50.54	1	4	0	57	292.285	2	↓ MOL2 SDF SMILES Flexibase

41655798

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216500

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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)	3.24	6.34	-45.84	0	4	-1	56	310.16	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.75	-51.59	1	4	0	57	311.168	1	↓ MOL2 SDF SMILES Flexibase

41655836

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3529933

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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)	3.61	7.13	-45.72	0	4	-1	56	324.187	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	9.42	-48.33	1	4	0	57	325.195	2	↓ MOL2 SDF SMILES Flexibase

41655964

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3529933

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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	9.11	-51.09	1	4	0	57	288.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	6.8	-51.46	0	4	-1	56	287.314	2	↓ MOL2 SDF SMILES Flexibase

41656052

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3529933

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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)	3.51	9.8	-53.4	1	4	0	57	349.228	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.5	-52.56	0	4	-1	56	348.22	2	↓ MOL2 SDF SMILES Flexibase

41656076

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216500

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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)	2.72	5.7	-50.38	0	4	-1	56	293.705	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	8.12	-54.09	1	4	0	57	294.713	1	↓ MOL2 SDF SMILES Flexibase

41656127

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3529933

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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)	3.10	6.49	-50.25	0	4	-1	56	307.732	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.8	-50.8	1	4	0	57	308.74	2	↓ MOL2 SDF SMILES Flexibase

41656186

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216500

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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)	2.01	6.98	-54.86	1	5	0	67	272.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.55	-52.01	0	5	-1	65	271.296	2	↓ MOL2 SDF SMILES Flexibase

41656208

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3529933

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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)	2.38	7.66	-51.65	1	5	0	67	286.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.36	-51.96	0	5	-1	65	285.323	3	↓ MOL2 SDF SMILES Flexibase

41656303

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3529933

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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)	3.30	9.35	-49.83	1	4	0	57	304.777	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.93	-49.36	0	4	-1	56	303.769	2	↓ MOL2 SDF SMILES Flexibase

42134827

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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)	2.58	6.15	-51.98	0	4	-1	56	291.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	8.45	-54.77	1	4	0	57	292.285	2	↓ MOL2 SDF SMILES Flexibase

42134835

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	5.35	-52	0	4	-1	56	277.25	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.78	-57.96	1	4	0	57	278.258	1	↓ MOL2 SDF SMILES Flexibase

42135353

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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)	3.23	6.71	-45.99	0	4	-1	56	352.183	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	9.01	-50.44	1	4	0	57	353.191	2	↓ MOL2 SDF SMILES Flexibase

42135357

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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	5.9	-46.04	0	4	-1	56	338.156	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	8.33	-53.65	1	4	0	57	339.164	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124960
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 = 124960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124960&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": "124960"        

    });
</script>

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