ZINC 12

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ZINC Item

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69989288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)propanoic (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)	1.06	4.6	-58.09	0	6	-1	92	299.372	5	↓ MOL2 SDF SMILES Flexibase

69989289

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)propanoic (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)	1.06	4.99	-61.75	0	6	-1	92	299.372	5	↓ MOL2 SDF SMILES Flexibase

69989291

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)propanoic (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)	1.06	4.59	-52.43	0	6	-1	92	299.372	5	↓ MOL2 SDF SMILES Flexibase

69989292

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)propanoic (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)	1.06	4.98	-68.3	0	6	-1	92	299.372	5	↓ MOL2 SDF SMILES Flexibase

69990578

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)-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)	1.60	4.42	-54.06	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

69990579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)-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)	1.60	4.14	-56.49	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

69990581

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)-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)	1.60	4.41	-54.13	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

69990582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-isopropylpyrazol-3-yl)-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)	1.60	4.16	-61.18	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

69990584

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-isopropylpyrazol-3-yl)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)	1.63	5.05	-51.18	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

69990585

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-isopropylpyrazol-3-yl)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)	1.63	4.62	-60.04	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

69990587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-isopropylpyrazol-3-yl)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)	1.63	5.35	-61.98	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

69990589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-isopropylpyrazol-3-yl)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)	1.63	4.97	-56.09	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

69997127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]propanoic (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)	1.56	5.45	-62.14	0	6	-1	92	313.399	6	↓ MOL2 SDF SMILES Flexibase

69997129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]propanoic (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)	1.56	5.43	-61.16	0	6	-1	92	313.399	6	↓ MOL2 SDF SMILES Flexibase

69997131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]propanoic (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)	1.56	5.51	-53.11	0	6	-1	92	313.399	6	↓ MOL2 SDF SMILES Flexibase

69997132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]propanoic (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)	1.56	5.5	-52.52	0	6	-1	92	313.399	6	↓ MOL2 SDF SMILES Flexibase

70324644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-(1-ethylpropyl)pyrazol-3-yl]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)	1.63	4.12	-59.99	3	5	1	80	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-(1-ethylpropyl)pyrazol-3-yl]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)	1.63	3.55	-61.99	3	5	1	80	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-[1-(1-ethylpropyl)pyrazol-3-yl]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)	1.63	4.12	-59.36	3	5	1	80	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-[1-(1-ethylpropyl)pyrazol-3-yl]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)	1.63	3.58	-66.87	3	5	1	80	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324652

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]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)	1.12	3.13	-59.15	3	5	1	80	300.448	6	↓ MOL2 SDF SMILES Flexibase

70324654

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]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)	1.12	3.11	-59.11	3	5	1	80	300.448	6	↓ MOL2 SDF SMILES Flexibase

70324656

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]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)	1.12	2.85	-62.21	3	5	1	80	300.448	6	↓ MOL2 SDF SMILES Flexibase

70324659

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]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)	1.12	2.83	-62.37	3	5	1	80	300.448	6	↓ MOL2 SDF SMILES Flexibase

70324790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]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	5.05	-53.99	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324791

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]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	5.03	-53.98	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324794

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]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	4.77	-56.42	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

70324795

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]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	4.75	-56.62	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513188
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 = 513188 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513188&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": "513188"        

    });
</script>

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