ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

63000143

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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	3.05	-9.81	2	4	0	58	279.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.14	-45.39	3	4	1	63	280.351	5	↓ MOL2 SDF SMILES Flexibase

63000144

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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	2.95	-9.63	2	4	0	58	279.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.14	-44.33	3	4	1	63	280.351	5	↓ MOL2 SDF SMILES Flexibase

55154875

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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)	3.29	5.45	-9.83	1	4	0	49	321.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.82	-45.93	2	4	1	50	322.432	7	↓ MOL2 SDF SMILES Flexibase

55154878

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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)	3.29	4.88	-11.05	1	4	0	49	321.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	6.67	-46.99	2	4	1	50	322.432	7	↓ MOL2 SDF SMILES Flexibase

37185788

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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	6.12	-7.43	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	7.24	-44.62	2	3	1	42	264.352	4	↓ MOL2 SDF SMILES Flexibase

37185789

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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	6.13	-7.62	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	7.22	-44.71	2	3	1	42	264.352	4	↓ MOL2 SDF SMILES Flexibase

37187696

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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)	2.93	6.61	-47.78	2	3	1	42	250.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	5.24	-7.88	1	3	0	38	249.317	4	↓ MOL2 SDF SMILES Flexibase

37195522

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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)	2.94	5.98	-44.07	2	4	1	52	280.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.58	-9.31	1	4	0	47	279.343	5	↓ MOL2 SDF SMILES Flexibase

37198940

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53147817
53149098

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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)	3.56	7.05	-45.02	2	3	1	42	284.77	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	5.68	-8.64	1	3	0	38	283.762	4	↓ MOL2 SDF SMILES Flexibase

37199092

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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)	2.99	5.91	-51.09	2	4	1	52	280.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	4.54	-9.38	1	4	0	47	279.343	5	↓ MOL2 SDF SMILES Flexibase

37211086

Analogs

53149098

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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)	3.09	6.68	-54.11	2	3	1	42	268.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	5.31	-9.86	1	3	0	38	267.307	4	↓ MOL2 SDF SMILES Flexibase

37211965

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53149098

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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	6.64	-46.44	2	3	1	42	268.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.26	-9.41	1	3	0	38	267.307	4	↓ MOL2 SDF SMILES Flexibase

37214546

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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)	3.38	7.29	-47.8	2	3	1	42	264.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.92	-7.97	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase

37217339

Analogs

53149098

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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)	3.65	6.19	-8.09	1	3	0	38	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.31	-50.28	2	3	1	42	282.342	4	↓ MOL2 SDF SMILES Flexibase

37217340

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53149098

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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)	3.65	6.2	-8.65	1	3	0	38	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.29	-50.47	2	3	1	42	282.342	4	↓ MOL2 SDF SMILES Flexibase

37218001

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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)	4.17	6.64	-7.46	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	7.76	-49.19	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase

37218002

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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)	4.17	6.65	-7.96	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	7.74	-49.37	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase

37219097

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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)	4.12	7.7	-43.88	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.54	-7.25	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase

37219098

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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)	4.12	7.69	-43.04	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.69	-7.08	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase

37219231

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53147817
53149098

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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)	4.14	7.75	-48.22	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	6.63	-7.29	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase

37219232

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53147817
53149098

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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)	4.14	7.73	-47.99	2	3	1	42	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	6.64	-7.46	1	3	0	38	297.789	4	↓ MOL2 SDF SMILES Flexibase

37220796

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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	7.76	-44.74	2	3	1	42	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.74	-7.68	1	3	0	38	277.371	4	↓ MOL2 SDF SMILES Flexibase

37220798

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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	7.79	-44.87	2	3	1	42	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.66	-7.74	1	3	0	38	277.371	4	↓ MOL2 SDF SMILES Flexibase

37230789

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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)	3.36	7.28	-47.96	2	3	1	42	264.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.91	-7.9	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase

37234741

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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)	3.63	7.31	-49.31	2	3	1	42	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	6.19	-7.84	1	3	0	38	281.334	4	↓ MOL2 SDF SMILES Flexibase

37234743

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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)	3.63	7.29	-48.98	2	3	1	42	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	6.2	-8.05	1	3	0	38	281.334	4	↓ MOL2 SDF SMILES Flexibase

37243168

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53147817
53149098

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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	-52.92	2	3	1	42	284.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	5.76	-9.2	1	3	0	38	283.762	4	↓ MOL2 SDF SMILES Flexibase

37246836

Analogs

53149098

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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	6.68	-52.79	2	3	1	42	268.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	5.31	-10.56	1	3	0	38	267.307	4	↓ MOL2 SDF SMILES Flexibase

37276704

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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)	4.25	7.77	-43.71	2	3	1	42	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.62	-7.29	1	3	0	38	342.24	4	↓ MOL2 SDF SMILES Flexibase

37276706

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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)	4.25	7.75	-42.84	2	3	1	42	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.76	-7.01	1	3	0	38	342.24	4	↓ MOL2 SDF SMILES Flexibase

37319190

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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)	2.99	4.38	-48.16	3	4	1	63	280.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	3.26	-8.92	2	4	0	58	279.343	4	↓ MOL2 SDF SMILES Flexibase

37319191

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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)	2.99	4.36	-47.64	3	4	1	63	280.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	3.26	-9.24	2	4	0	58	279.343	4	↓ MOL2 SDF SMILES Flexibase

37719055

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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)	3.33	7.23	-47.2	2	3	1	42	264.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	5.86	-7.99	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330735
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 = 330735 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330735&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": "330735"        

    });
</script>

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