ZINC 12

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52946320

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-thienyl)propan-1-amine (2R)-2-[(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)	1.09	2.23	-64.92	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-thienyl)propan-1-amine (2S)-2-[(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)	1.09	1.9	-63.86	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946322

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-thienyl)propan-1-amine (2R)-2-[(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)	1.09	2.26	-64.42	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946323

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-thienyl)propan-1-amine (2S)-2-[(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)	1.09	1.9	-63.77	3	3	1	62	260.404	4	↓ MOL2 SDF SMILES Flexibase

52946324

Analogs

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Popular Name: (2R)-3-(5-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-bromo-2-thienyl)-2-[(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)	2.03	2.96	-67.9	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(5-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-bromo-2-thienyl)-2-[(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)	2.03	2.63	-67.61	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946326

Analogs

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Popular Name: (2R)-3-(5-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-bromo-2-thienyl)-2-[(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)	2.03	2.99	-67.73	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946327

Analogs

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Popular Name: (2S)-3-(5-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-bromo-2-thienyl)-2-[(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)	2.03	2.63	-67	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946328

Analogs

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Popular Name: (2R)-3-(5-chloro-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-chloro-2-thienyl)-2-[(…

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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)	1.90	2.86	-67.93	3	3	1	62	294.849	4	↓ MOL2 SDF SMILES Flexibase

52946329

Analogs

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Popular Name: (2S)-3-(5-chloro-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-chloro-2-thienyl)-2-[(…

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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)	1.90	2.53	-67.61	3	3	1	62	294.849	4	↓ MOL2 SDF SMILES Flexibase

52946330

Analogs

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Popular Name: (2R)-3-(5-chloro-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(5-chloro-2-thienyl)-2-[(…

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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)	1.90	2.88	-67.67	3	3	1	62	294.849	4	↓ MOL2 SDF SMILES Flexibase

52946331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(5-chloro-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(5-chloro-2-thienyl)-2-[(…

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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)	1.90	2.53	-67.01	3	3	1	62	294.849	4	↓ MOL2 SDF SMILES Flexibase

52946336

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)propan-1-amine (2R)-2-[(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)	1.89	3.85	-64.86	3	3	1	62	288.458	5	↓ MOL2 SDF SMILES Flexibase

52946337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)propan-1-amine (2S)-2-[(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)	1.89	3.53	-63.88	3	3	1	62	288.458	5	↓ MOL2 SDF SMILES Flexibase

52946338

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)propan-1-amine (2R)-2-[(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)	1.89	3.87	-64.34	3	3	1	62	288.458	5	↓ MOL2 SDF SMILES Flexibase

52946339

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)propan-1-amine (2S)-2-[(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)	1.89	3.53	-63.78	3	3	1	62	288.458	5	↓ MOL2 SDF SMILES Flexibase

52946492

Analogs

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Popular Name: (2R)-3-(4-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-bromo-2-thienyl)-2-[(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)	1.83	2.85	-68.99	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-bromo-2-thienyl)-2-[(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)	1.83	2.51	-68.63	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(4-bromo-2-thienyl)-2-[(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)	1.83	2.87	-68.63	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(4-bromo-2-thienyl)-2-[(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)	1.83	2.51	-68.56	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946508

Analogs

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Popular Name: (2R)-3-(3-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3-bromo-2-thienyl)-2-[(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)	1.83	2.79	-67.71	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946509

Analogs

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Popular Name: (2S)-3-(3-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3-bromo-2-thienyl)-2-[(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)	1.83	2.21	-66.88	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946510

Analogs

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Popular Name: (2R)-3-(3-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-(3-bromo-2-thienyl)-2-[(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)	1.83	2.82	-66.89	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52946511

Analogs

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Popular Name: (2S)-3-(3-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-(3-bromo-2-thienyl)-2-[(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)	1.83	2.29	-67.03	3	3	1	62	339.3	4	↓ MOL2 SDF SMILES Flexibase

52949784

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(2-thienyl)propan-1-amine (2S)-2-[(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)	2.07	3.79	-58.58	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949785

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(2-thienyl)propan-1-amine (2R)-2-[(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)	2.07	4.11	-58.99	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949787

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(2-thienyl)propan-1-amine (2S)-2-[(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)	2.07	3.79	-58.37	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949789

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(2-thienyl)propan-1-amine (2R)-2-[(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)	2.07	4.12	-58.4	2	3	1	51	274.431	5	↓ MOL2 SDF SMILES Flexibase

52949790

Analogs

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Popular Name: (2S)-3-(5-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(5-bromo-2-thienyl)-2-[(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)	3.01	4.52	-62.21	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52949793

Analogs

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Popular Name: (2R)-3-(5-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(5-bromo-2-thienyl)-2-[(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)	3.01	4.84	-61.98	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52949795

Analogs

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Popular Name: (2S)-3-(5-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(5-bromo-2-thienyl)-2-[(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)	3.01	4.52	-61.6	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52949797

Analogs

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Popular Name: (2R)-3-(5-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(5-bromo-2-thienyl)-2-[(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)	3.01	4.84	-61.66	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52949799

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Popular Name: (2S)-3-(5-chloro-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(5-chloro-2-thienyl)-2-[(…

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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)	2.88	4.41	-62.2	2	3	1	51	308.876	5	↓ MOL2 SDF SMILES Flexibase

52949801

Analogs

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Popular Name: (2R)-3-(5-chloro-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(5-chloro-2-thienyl)-2-[(…

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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)	2.88	4.74	-61.87	2	3	1	51	308.876	5	↓ MOL2 SDF SMILES Flexibase

52949803

Analogs

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Popular Name: (2S)-3-(5-chloro-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(5-chloro-2-thienyl)-2-[(…

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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)	2.88	4.41	-61.56	2	3	1	51	308.876	5	↓ MOL2 SDF SMILES Flexibase

52949806

Analogs

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Popular Name: (2R)-3-(5-chloro-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(5-chloro-2-thienyl)-2-[(…

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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)	2.88	4.74	-61.64	2	3	1	51	308.876	5	↓ MOL2 SDF SMILES Flexibase

52949816

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)-N-methyl-propan-1-amine (2R)-2-[(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)	2.87	5.75	-59.03	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52949817

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)-N-methyl-propan-1-amine (2S)-2-[(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)	2.87	5.41	-58.6	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52949819

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)-N-methyl-propan-1-amine (2R)-2-[(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)	2.87	5.76	-58.56	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52949821

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(5-ethyl-2-thienyl)-N-methyl-propan-1-amine (2S)-2-[(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)	2.87	5.4	-58.42	2	3	1	51	302.485	6	↓ MOL2 SDF SMILES Flexibase

52950121

Analogs

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Popular Name: (2S)-3-(4-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(4-bromo-2-thienyl)-2-[(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)	2.81	4.4	-63.05	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950123

Analogs

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Popular Name: (2R)-3-(4-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(4-bromo-2-thienyl)-2-[(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)	2.81	4.72	-62.9	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950125

Analogs

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Popular Name: (2S)-3-(4-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(4-bromo-2-thienyl)-2-[(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)	2.81	4.4	-62.98	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950126

Analogs

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Popular Name: (2R)-3-(4-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(4-bromo-2-thienyl)-2-[(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)	2.81	4.73	-62.38	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950152

Analogs

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Popular Name: (2S)-3-(3-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(3-bromo-2-thienyl)-2-[(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)	2.81	4.12	-60.68	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950154

Analogs

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Popular Name: (2R)-3-(3-bromo-2-thienyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(3-bromo-2-thienyl)-2-[(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)	2.81	4.66	-61.46	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950156

Analogs

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Popular Name: (2S)-3-(3-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-(3-bromo-2-thienyl)-2-[(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)	2.81	4.2	-60.95	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950159

Analogs

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Popular Name: (2R)-3-(3-bromo-2-thienyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-(3-bromo-2-thienyl)-2-[(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)	2.81	4.67	-60.53	2	3	1	51	353.327	5	↓ MOL2 SDF SMILES Flexibase

52950410

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(2-thienyl)propan-1-amine (2S)-2-[(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)	2.10	4.47	-62.3	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

52950411

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(2-thienyl)propan-1-amine (2R)-2-[(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)	2.10	4.55	-59.82	2	3	1	51	288.458	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37911
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 = 37911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=37911&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": "37911"        

    });
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