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ZINC Item

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62827439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylic 2-(pyrrolidine-1-carbonylamino)t…

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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	5.17	-51.39	1	5	-1	72	239.276	2	↓ MOL2 SDF SMILES Flexibase

62827440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylic 4,5-dimethyl-2-(pyrrolidine-1-ca…

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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)	1.98	6.44	-51.63	1	5	-1	72	267.33	2	↓ MOL2 SDF SMILES Flexibase

62827663

Analogs

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Popular Name: 2-[[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-carbamoylpyrrolidine-…

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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)	0.66	2	-61.39	3	7	-1	116	282.301	3	↓ MOL2 SDF SMILES Flexibase

62827664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-carbamoylpyrrolidine-…

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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)	0.66	1.97	-61.23	3	7	-1	116	282.301	3	↓ MOL2 SDF SMILES Flexibase

62827665

Analogs

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Popular Name: 2-[[(2R)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2R)-2-carbamoylpyrrolidine-…

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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)	1.25	3.28	-61.81	3	7	-1	116	310.355	3	↓ MOL2 SDF SMILES Flexibase

62827666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2S)-2-carbamoylpyrrolidine-…

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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)	1.25	3.25	-61.66	3	7	-1	116	310.355	3	↓ MOL2 SDF SMILES Flexibase

62827902

Analogs

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Popular Name: 2-[[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-(dimethylcarbamoyl)py…

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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)	0.27	5.27	-62.6	1	7	-1	93	310.355	3	↓ MOL2 SDF SMILES Flexibase

62827903

Analogs

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Popular Name: 2-[[(2R)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-(dimethylcarbamoyl)py…

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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)	0.27	5.32	-62.43	1	7	-1	93	310.355	3	↓ MOL2 SDF SMILES Flexibase

62828242

Analogs

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Popular Name: 2-[[(2S)-2-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-(methylcarbamoyl)pyrr…

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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)	0.47	3.46	-61.9	2	7	-1	102	296.328	3	↓ MOL2 SDF SMILES Flexibase

62828243

Analogs

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Popular Name: 2-[[(2R)-2-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-(methylcarbamoyl)pyrr…

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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)	0.47	3.44	-61.82	2	7	-1	102	296.328	3	↓ MOL2 SDF SMILES Flexibase

62828252

Analogs

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Popular Name: 2-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-methylpyrrolidine-1-c…

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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)	1.71	5.91	-51.64	1	5	-1	72	253.303	2	↓ MOL2 SDF SMILES Flexibase

62828253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-methylpyrrolidine-1-c…

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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)	1.71	5.89	-51.68	1	5	-1	72	253.303	2	↓ MOL2 SDF SMILES Flexibase

62828254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[(2S)-2-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 4,5-dimethyl-2-[[(2S)-2-methylpy…

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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)	2.31	7.2	-51.93	1	5	-1	72	281.357	2	↓ MOL2 SDF SMILES Flexibase

62828255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 4,5-dimethyl-2-[[(2R)-2-methylpy…

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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)	2.31	7.17	-51.82	1	5	-1	72	281.357	2	↓ MOL2 SDF SMILES Flexibase

62828256

Analogs

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Popular Name: 2-[[(2R)-2-ethylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-ethylpyrrolidine-1-ca…

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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)	2.24	6.59	-51.82	1	5	-1	72	267.33	3	↓ MOL2 SDF SMILES Flexibase

62828257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-ethylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-ethylpyrrolidine-1-ca…

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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)	2.24	6.56	-51.95	1	5	-1	72	267.33	3	↓ MOL2 SDF SMILES Flexibase

62828258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2-ethylpyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2R)-2-ethylpyrrolidine-1-ca…

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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)	2.84	7.87	-52.08	1	5	-1	72	295.384	3	↓ MOL2 SDF SMILES Flexibase

62828259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-ethylpyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2S)-2-ethylpyrrolidine-1-ca…

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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)	2.84	7.83	-52.15	1	5	-1	72	295.384	3	↓ MOL2 SDF SMILES Flexibase

62828353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(3R)-3-methylpyrrolidine-1-c…

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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)	1.85	5.78	-50.8	1	5	-1	72	253.303	2	↓ MOL2 SDF SMILES Flexibase

62828354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-3-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(3S)-3-methylpyrrolidine-1-c…

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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)	1.85	5.82	-50.85	1	5	-1	72	253.303	2	↓ MOL2 SDF SMILES Flexibase

62828355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[(3S)-3-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 4,5-dimethyl-2-[[(3S)-3-methylpy…

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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)	2.45	7.05	-50.99	1	5	-1	72	281.357	2	↓ MOL2 SDF SMILES Flexibase

62828356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[(3R)-3-methylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 4,5-dimethyl-2-[[(3R)-3-methylpy…

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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)	2.45	7.1	-51.09	1	5	-1	72	281.357	2	↓ MOL2 SDF SMILES Flexibase

62828577

Analogs

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Popular Name: 2-[[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2R)-2-(hydroxymethyl)pyrrol…

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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)	1.33	5.39	-55.32	2	6	-1	93	297.356	3	↓ MOL2 SDF SMILES Flexibase

62828578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(2S)-2-(hydroxymethyl)pyrrol…

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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)	1.33	5.39	-55.3	2	6	-1	93	297.356	3	↓ MOL2 SDF SMILES Flexibase

62828697

Analogs

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Popular Name: 2-[[(2S)-2-ethoxycarbonylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-ethoxycarbonylpyrroli…

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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)	1.60	7	-57.29	1	7	-1	99	311.339	5	↓ MOL2 SDF SMILES Flexibase

62828698

Analogs

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Popular Name: 2-[[(2R)-2-ethoxycarbonylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-ethoxycarbonylpyrroli…

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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)	1.60	6.97	-57.34	1	7	-1	99	311.339	5	↓ MOL2 SDF SMILES Flexibase

62828889

Analogs

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Popular Name: 2-[[(2R)-2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-(3-hydroxypropyl)pyrr…

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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)	1.27	4.03	-52.83	2	6	-1	93	297.356	5	↓ MOL2 SDF SMILES Flexibase

62828890

Analogs

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Popular Name: 2-[[(2S)-2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-(3-hydroxypropyl)pyrr…

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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)	1.27	3.99	-52.71	2	6	-1	93	297.356	5	↓ MOL2 SDF SMILES Flexibase

62828941

Analogs

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Popular Name: 2-[[(2S)-2-(dimethylaminomethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2S)-2-(dimethylaminomethyl)…

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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)	1.39	7.15	-71.28	2	6	0	77	297.38	4	↓ MOL2 SDF SMILES Flexibase

62828942

Analogs

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Popular Name: 2-[[(2R)-2-(dimethylaminomethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(2R)-2-(dimethylaminomethyl)…

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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)	1.39	6.91	-71.59	2	6	0	77	297.38	4	↓ MOL2 SDF SMILES Flexibase

62828949

Analogs

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Popular Name: 2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(3S)-3-hydroxypyrrolidine-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)	0.46	1.78	-50.88	2	6	-1	93	255.275	2	↓ MOL2 SDF SMILES Flexibase

62828950

Analogs

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Popular Name: 2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic 2-[[(3R)-3-hydroxypyrrolidine-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)	0.46	1.83	-51.81	2	6	-1	93	255.275	2	↓ MOL2 SDF SMILES Flexibase

62828951

Analogs

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Popular Name: 2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(3S)-3-hydroxypyrrolidine-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)	1.06	3.05	-51.06	2	6	-1	93	283.329	2	↓ MOL2 SDF SMILES Flexibase

62828952

Analogs

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Popular Name: 2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylic 2-[[(3R)-3-hydroxypyrrolidine-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)	1.06	3.11	-51.97	2	6	-1	93	283.329	2	↓ MOL2 SDF SMILES Flexibase

65585066

Analogs

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Popular Name: diethyl diethyl

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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)	3.31	8.91	-9.96	1	7	0	85	368.455	7	↓ MOL2 SDF SMILES Flexibase

65585069

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Popular Name: diethyl diethyl

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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)	3.31	8.95	-10.16	1	7	0	85	368.455	7	↓ MOL2 SDF SMILES Flexibase

49516588

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Popular Name: (2R)-N-(3-cyano-4,5-dimethyl-2-thienyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (2R)-N-(3-cyano-4,5-dimethyl-2-t…

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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)	1.51	5.08	-10.15	2	5	0	76	279.365	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 283648
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 = 283648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=283648&filter.purchasability=annotated

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<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": "283648"        

    });
</script>

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