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ZINC Item

Suppliers, Protomers, & Similar Substances

35623704

Analogs

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Popular Name: ethyl ethyl

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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)	0.11	1.45	-17.44	1	7	0	87	306.384	5	↓ MOL2 SDF SMILES Flexibase

35623706

Analogs

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Popular Name: ethyl ethyl

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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)	0.11	1.8	-17.49	1	7	0	87	306.384	5	↓ MOL2 SDF SMILES Flexibase

35623902

Analogs

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Popular Name: (3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-ol (3S)-1-pyrrolidin-1-ylsulfonylpi…

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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)	-0.12	-0.56	-9.73	1	5	0	61	234.321	2	↓ MOL2 SDF SMILES Flexibase

35623904

Analogs

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Popular Name: (3R)-1-pyrrolidin-1-ylsulfonylpiperidin-3-ol (3R)-1-pyrrolidin-1-ylsulfonylpi…

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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)	-0.12	-0.52	-9.41	1	5	0	61	234.321	2	↓ MOL2 SDF SMILES Flexibase

36753643

Analogs

37465497
37465499
35220844
16163186

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Popular Name: ethyl ethyl

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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)	-0.38	2.04	-61.07	3	7	1	95	306.408	5	↓ MOL2 SDF SMILES Flexibase

36753645

Analogs

37465497
37465499
35220844
16163186

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	-0.38	2.43	-60.31	3	7	1	95	306.408	5	↓ MOL2 SDF SMILES Flexibase

62842948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-pyrrolidin-1-ylsulfonyl-piperidine-4-carboxylic 4-methyl-1-pyrrolidin-1-ylsulfon…

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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	3.63	-53.26	0	6	-1	81	275.35	3	↓ MOL2 SDF SMILES Flexibase

62845224

Analogs

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Popular Name: 4-ethyl-1-pyrrolidin-1-ylsulfonyl-piperidine-4-carboxylic 4-ethyl-1-pyrrolidin-1-ylsulfony…

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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)	0.72	4.08	-46.1	0	6	-1	81	289.377	4	↓ MOL2 SDF SMILES Flexibase

62845287

Analogs

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Popular Name: 4-propyl-1-pyrrolidin-1-ylsulfonyl-piperidine-4-carboxylic 4-propyl-1-pyrrolidin-1-ylsulfon…

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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)	1.28	4.85	-46.44	0	6	-1	81	303.404	5	↓ MOL2 SDF SMILES Flexibase

62872944

Analogs

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Popular Name: (3S)-3-methyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3S)-3-methyl-1-pyrrolidin-1-yls…

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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	3.94	-49.45	0	6	-1	81	275.35	3	↓ MOL2 SDF SMILES Flexibase

62872945

Analogs

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Popular Name: (3R)-3-methyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3R)-3-methyl-1-pyrrolidin-1-yls…

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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	3.81	-49.48	0	6	-1	81	275.35	3	↓ MOL2 SDF SMILES Flexibase

62873456

Analogs

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Popular Name: (3S)-3-ethyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3S)-3-ethyl-1-pyrrolidin-1-ylsu…

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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)	0.72	4.44	-48.64	0	6	-1	81	289.377	4	↓ MOL2 SDF SMILES Flexibase

62873457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3R)-3-ethyl-1-pyrrolidin-1-ylsu…

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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)	0.72	4.25	-48.91	0	6	-1	81	289.377	4	↓ MOL2 SDF SMILES Flexibase

62873823

Analogs

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Popular Name: (3S)-3-propyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3S)-3-propyl-1-pyrrolidin-1-yls…

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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)	1.28	5.19	-49.06	0	6	-1	81	303.404	5	↓ MOL2 SDF SMILES Flexibase

62873824

Analogs

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Popular Name: (3R)-3-propyl-1-pyrrolidin-1-ylsulfonyl-piperidine-3-carboxylic (3R)-3-propyl-1-pyrrolidin-1-yls…

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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)	1.28	5.02	-49.7	0	6	-1	81	303.404	5	↓ MOL2 SDF SMILES Flexibase

62924387

Analogs

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Popular Name: (3R)-3-methyl-1-[(4-methyl-1-piperidyl)sulfonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(4-methyl-1-pip…

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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)	0.86	4.37	-45.62	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924388

Analogs

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Popular Name: (3S)-3-methyl-1-[(4-methyl-1-piperidyl)sulfonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(4-methyl-1-pip…

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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)	0.86	4.39	-48.07	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924405

Analogs

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Popular Name: (3R)-3-methyl-1-[[(3R)-3-methyl-1-piperidyl]sulfonyl]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)	0.86	4.33	-46.77	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924406

Analogs

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Popular Name: (3R)-3-methyl-1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]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)	0.86	4.36	-45.9	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924413

Analogs

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Popular Name: (3S)-3-methyl-1-(1-piperidylsulfonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(1-piperidylsulf…

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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)	0.62	3.73	-46.34	0	6	-1	81	275.35	3	↓ MOL2 SDF SMILES Flexibase

62924414

Analogs

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Popular Name: (3R)-3-methyl-1-(1-piperidylsulfonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(1-piperidylsulf…

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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)	0.62	3.75	-47.93	0	6	-1	81	275.35	3	↓ MOL2 SDF SMILES Flexibase

62924421

Analogs

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Popular Name: (3R)-3-methyl-1-[[(2R)-2-methyl-1-piperidyl]sulfonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(2R)-2-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)	0.95	4.32	-45.61	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924422

Analogs

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Popular Name: (3R)-3-methyl-1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(2S)-2-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)	0.95	4.35	-45.91	0	6	-1	81	289.377	3	↓ MOL2 SDF SMILES Flexibase

62924603

Analogs

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Popular Name: (3R)-1-[[(3S,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S,5R)-3,5-dimethyl-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)	1.34	4.91	-46.69	0	6	-1	81	303.404	3	↓ MOL2 SDF SMILES Flexibase

62924604

Analogs

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Popular Name: (3R)-1-[[(3S,5S)-3,5-dimethyl-1-piperidyl]sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S,5S)-3,5-dimethyl-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)	1.34	4.94	-46.19	0	6	-1	81	303.404	3	↓ MOL2 SDF SMILES Flexibase

62924605

Analogs

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Popular Name: (3R)-1-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[(3R,5R)-3,5-dimethyl-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)	1.34	4.91	-46.47	0	6	-1	81	303.404	3	↓ MOL2 SDF SMILES Flexibase

62925227

Analogs

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Popular Name: (3S)-3-ethyl-1-[(4-methyl-1-piperidyl)sulfonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(4-methyl-1-pipe…

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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)	1.20	4.86	-44.61	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925228

Analogs

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Popular Name: (3R)-3-ethyl-1-[(4-methyl-1-piperidyl)sulfonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(4-methyl-1-pipe…

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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)	1.20	4.95	-52.69	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925247

Analogs

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Popular Name: (3S)-3-ethyl-1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]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)	1.20	4.81	-45.78	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925248

Analogs

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Popular Name: (3R)-3-ethyl-1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]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)	1.20	4.9	-51.93	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925253

Analogs

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Popular Name: (3S)-3-ethyl-1-(1-piperidylsulfonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1-piperidylsulfo…

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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)	0.96	4.22	-45.43	0	6	-1	81	289.377	4	↓ MOL2 SDF SMILES Flexibase

62925254

Analogs

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Popular Name: (3R)-3-ethyl-1-(1-piperidylsulfonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1-piperidylsulfo…

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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)	0.96	4.31	-52.09	0	6	-1	81	289.377	4	↓ MOL2 SDF SMILES Flexibase

62925261

Analogs

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Popular Name: (3S)-3-ethyl-1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(2S)-2-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)	1.29	4.8	-44.24	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925262

Analogs

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Popular Name: (3R)-3-ethyl-1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(2S)-2-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)	1.29	4.9	-52.71	0	6	-1	81	303.404	4	↓ MOL2 SDF SMILES Flexibase

62925421

Analogs

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Popular Name: (3S)-1-[[(3S,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S,5R)-3,5-dimethyl-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)	1.67	5.39	-45.61	0	6	-1	81	317.431	4	↓ MOL2 SDF SMILES Flexibase

62925422

Analogs

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Popular Name: (3R)-1-[[(3S,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S,5R)-3,5-dimethyl-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)	1.67	5.49	-51.58	0	6	-1	81	317.431	4	↓ MOL2 SDF SMILES Flexibase

62925874

Analogs

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Popular Name: (3S)-1-[(4-methyl-1-piperidyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(4-methyl-1-piperidyl)su…

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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)	1.76	5.63	-44.92	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62925875

Analogs

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Popular Name: (3R)-1-[(4-methyl-1-piperidyl)sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(4-methyl-1-piperidyl)su…

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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)	1.76	5.72	-53.15	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62925890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[[(3S)-3-methyl-1-piperid…

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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)	1.76	5.58	-46.13	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62925891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[[(3S)-3-methyl-1-piperid…

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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)	1.76	5.67	-52.29	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62925898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-piperidylsulfonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(1-piperidylsulfonyl)-3-p…

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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)	1.52	4.99	-45.77	0	6	-1	81	303.404	5	↓ MOL2 SDF SMILES Flexibase

62925899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-piperidylsulfonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(1-piperidylsulfonyl)-3-p…

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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)	1.52	5.08	-52.48	0	6	-1	81	303.404	5	↓ MOL2 SDF SMILES Flexibase

62925908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[[(2S)-2-methyl-1-piperid…

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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	5.57	-44.56	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62925909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[[(2S)-2-methyl-1-piperid…

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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	5.66	-53.07	0	6	-1	81	317.431	5	↓ MOL2 SDF SMILES Flexibase

62966538

Analogs

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Popular Name: (2R)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-2-carboxylic (2R)-1-[(3R)-3-(dimethylamino)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)	-1.45	5.08	-75.36	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	2.68	-53.26	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

62966539

Analogs

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Popular Name: (2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-2-carboxylic (2R)-1-[(3S)-3-(dimethylamino)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)	-1.45	5.2	-76.65	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	2.82	-52.99	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

62966806

Analogs

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Popular Name: 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxylic 1-[(3R)-3-(dimethylamino)pyrroli…

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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)	-0.11	4.37	-64.29	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	1.98	-45.85	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

62966807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxylic 1-[(3S)-3-(dimethylamino)pyrroli…

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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)	-0.11	4.49	-81.93	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.1	-51.66	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

62966808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic (3S)-1-[(3R)-3-(dimethylamino)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)	-0.11	4.38	-67.27	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	1.97	-48.67	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

62966809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic (3S)-1-[(3S)-3-(dimethylamino)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)	-0.11	4.39	-66.24	1	7	0	85	305.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2	-49.88	0	7	-1	84	304.392	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 18756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18756&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', {
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