ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62922836

Analogs

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Popular Name: (3S)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.06	1.59	-58.31	1	7	-1	107	289.333	2	↓ MOL2 SDF SMILES Flexibase

62922838

Analogs

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Popular Name: (3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.06	1.7	-62.45	1	7	-1	107	289.333	2	↓ MOL2 SDF SMILES Flexibase

62922840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.06	1.59	-57.86	1	7	-1	107	289.333	2	↓ MOL2 SDF SMILES Flexibase

62922841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.06	1.71	-60.56	1	7	-1	107	289.333	2	↓ MOL2 SDF SMILES Flexibase

62922844

Analogs

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Popular Name: (3S)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.39	2.15	-53.3	1	7	-1	107	303.36	3	↓ MOL2 SDF SMILES Flexibase

62922846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.39	2.19	-61.82	1	7	-1	107	303.36	3	↓ MOL2 SDF SMILES Flexibase

62922848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.39	2.16	-53.17	1	7	-1	107	303.36	3	↓ MOL2 SDF SMILES Flexibase

62922850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.39	2.19	-59.93	1	7	-1	107	303.36	3	↓ MOL2 SDF SMILES Flexibase

62922852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.95	2.91	-53.68	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62922855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.95	2.95	-62.2	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62922857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.95	2.92	-53.47	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62922858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.95	2.96	-60.32	1	7	-1	107	317.387	4	↓ MOL2 SDF SMILES Flexibase

62925660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	-0.25	2.86	-61.47	0	7	-1	98	303.36	2	↓ MOL2 SDF SMILES Flexibase

62925661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	-0.25	2.95	-52.46	0	7	-1	98	303.36	2	↓ MOL2 SDF SMILES Flexibase

62925662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	-0.25	2.87	-60.87	0	7	-1	98	303.36	2	↓ MOL2 SDF SMILES Flexibase

62925663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	-0.25	2.96	-54.89	0	7	-1	98	303.36	2	↓ MOL2 SDF SMILES Flexibase

62925666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.08	3.53	-52.25	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62925667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R)-1,1-dioxothiolan-3…

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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)	0.08	3.44	-51.35	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62925668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.08	3.55	-50.28	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62925669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-carbamoyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-1,1-dioxothiolan-3…

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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)	0.08	3.46	-53.85	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62934719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(3R)-3-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)	0.50	1.98	-57.8	1	7	-1	107	303.36	2	↓ MOL2 SDF SMILES Flexibase

62934720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(3R)-3-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)	0.50	2.08	-59.87	1	7	-1	107	303.36	2	↓ MOL2 SDF SMILES Flexibase

62934721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(3S)-3-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)	0.50	1.9	-56.78	1	7	-1	107	303.36	2	↓ MOL2 SDF SMILES Flexibase

62934722

Analogs

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Popular Name: (3R)-3-methyl-1-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(3S)-3-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)	0.50	2.02	-60.02	1	7	-1	107	303.36	2	↓ MOL2 SDF SMILES Flexibase

62934723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(3R)-3-methyl-1…

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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)	0.84	2.55	-53.42	1	7	-1	107	317.387	3	↓ MOL2 SDF SMILES Flexibase

62934724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(3R)-3-methyl-1…

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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)	0.84	2.58	-59.21	1	7	-1	107	317.387	3	↓ MOL2 SDF SMILES Flexibase

62934725

Analogs

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Popular Name: (3S)-3-ethyl-1-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(3S)-3-methyl-1…

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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)	0.84	2.47	-52.12	1	7	-1	107	317.387	3	↓ MOL2 SDF SMILES Flexibase

62934726

Analogs

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Popular Name: (3R)-3-ethyl-1-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(3S)-3-methyl-1…

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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)	0.84	2.5	-59.38	1	7	-1	107	317.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 309250
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 = 309250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309250&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": "309250"        

    });
</script>

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