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ZINC Item

Suppliers, Protomers, & Similar Substances

17971113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]etha 1-[(2S,6R)-2,6-dimethyl-1-piperi…

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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)	3.57	12.64	-10.75	0	5	0	51	372.538	5	↓ MOL2 SDF SMILES Flexibase

36636623

Analogs

36636626
12515922
4501052
4501053

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-ethyl-1-piperidyl]-2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-[(2R)-2-ethyl-1-piperidyl]-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)	3.39	12.08	-10.48	0	5	0	51	344.484	5	↓ MOL2 SDF SMILES Flexibase

36636626

Analogs

36636623
12515922
4501052

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-ethyl-1-piperidyl]-2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-[(2S)-2-ethyl-1-piperidyl]-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)	3.39	12.1	-10.46	0	5	0	51	344.484	5	↓ MOL2 SDF SMILES Flexibase

12538567

Analogs

2629152
2629153

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-[(3S,5R)-3,5-dimethyl-1-piperi…

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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)	2.85	11.13	-13.31	0	6	0	60	360.483	5	↓ MOL2 SDF SMILES Flexibase

13265811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[4-(3-methoxyphenyl)-1,2,4…

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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	9.39	-55.03	0	8	-1	100	375.43	6	↓ MOL2 SDF SMILES Flexibase

13407836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-methyl-4-(m-tolyl)…

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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)	1.75	10.72	-57.71	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13407841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-methyl-4-(m-tolyl)…

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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)	1.75	10.68	-57.7	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13407849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-methyl-4-(m-tolyl)-1,2,…

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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)	1.75	10.67	-55.28	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13407886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-methyl-4-(m-tolyl)…

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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)	0.41	11.7	-68.02	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13407890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-methyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-methyl-4-(m-tolyl)…

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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)	0.41	11.63	-67.9	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13410116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[4-(o-tolyl)-1,2,4-tr…

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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	10.47	-56.8	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13410120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[4-(o-tolyl)-1,2,4-tr…

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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	10.5	-56.82	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13410128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[4-(o-tolyl)-1,2,4-triazol…

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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	10.74	-54.5	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13410161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[4-(o-tolyl)-1,2,4-tr…

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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)	0.30	11.52	-66.8	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13410165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[4-(o-tolyl)-1,2,4-tr…

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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)	0.30	11.69	-66.54	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13410187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-methyl-4-(o-tolyl)…

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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)	1.72	10.87	-57.52	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13410191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-methyl-4-(o-tolyl)…

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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)	1.72	10.89	-57.5	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13410225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-methyl-4-(o-tolyl)…

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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	11.9	-67.65	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13410228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-methyl-4-(o-tolyl)…

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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	11.84	-67.43	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13411559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[(4-phenyl-1,2,4-triaz…

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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)	1.02	10.08	-57.43	0	7	-1	91	345.404	5	↓ MOL2 SDF SMILES Flexibase

13411562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[(4-phenyl-1,2,4-triaz…

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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)	1.02	10.09	-57.36	0	7	-1	91	345.404	5	↓ MOL2 SDF SMILES Flexibase

13411568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-phenyl-1,2,4-triazol-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)	1.02	10.09	-54.92	0	7	-1	91	345.404	5	↓ MOL2 SDF SMILES Flexibase

13411593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[(4-phenyl-1,2,4-triaz…

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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)	-0.31	11.06	-67.32	0	7	-1	91	345.404	5	↓ MOL2 SDF SMILES Flexibase

13411596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[(4-phenyl-1,2,4-triaz…

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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)	-0.31	11.02	-67.4	0	7	-1	91	345.404	5	↓ MOL2 SDF SMILES Flexibase

13414757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-methyl-4-(p-tolyl)…

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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	10.73	-57.45	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13414760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-methyl-4-(p-tolyl)…

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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	10.75	-57.44	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13414766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-methyl-4-(p-tolyl)-1,2,…

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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)	1.56	10.68	-55.05	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13414792

Analogs

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Popular Name: (2R)-1-[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-methyl-4-(p-tolyl)…

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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)	0.22	11.71	-67.72	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13414795

Analogs

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Popular Name: (2S)-1-[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-methyl-4-(p-tolyl)…

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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)	0.22	11.71	-67.5	0	7	-1	91	373.458	5	↓ MOL2 SDF SMILES Flexibase

13417355

Analogs

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Popular Name: (3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[(5-methyl-4-phenyl-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)	1.11	10.93	-55.82	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13417357

Analogs

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Popular Name: (3S)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[(5-methyl-4-phenyl-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)	1.11	10.98	-56.31	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13417360

Analogs

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Popular Name: 1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(5-methyl-4-phenyl-1,2,4-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)	1.11	11.01	-54.66	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13417371

Analogs

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Popular Name: (2R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[(5-methyl-4-phenyl-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)	-0.22	12.12	-65.84	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

13417372

Analogs

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Popular Name: (2S)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[(5-methyl-4-phenyl-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)	-0.22	12.05	-65.56	0	7	-1	91	359.431	5	↓ MOL2 SDF SMILES Flexibase

23949852

Analogs

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Popular Name: 1-[2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[4-(o-tolyl)-1,2,4-triazol…

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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	7.63	-20.77	2	7	0	94	359.455	5	↓ MOL2 SDF SMILES Flexibase

60968213

Analogs

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Popular Name: (2S)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-piperidyl)propan-1-one (2S)-2-[(4-phenyl-1,2,4-triazol-…

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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)	2.27	10.97	-11.37	0	5	0	51	316.43	4	↓ MOL2 SDF SMILES Flexibase

60968247

Analogs

8211254

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Popular Name: 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-piperidyl)ethanone 2-[(4-phenyl-1,2,4-triazol-3-yl)…

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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)	1.91	10.48	-11.72	0	5	0	51	302.403	4	↓ MOL2 SDF SMILES Flexibase

4891178

Analogs

6129172
6129477
6129478

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Popular Name: 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1-piperidyl)-ethanone 2-[[4-(2-fluorophenyl)-1,2,4-tri…

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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)	2.48	11.3	-13.94	0	5	0	51	334.42	4	↓ MOL2 SDF SMILES Flexibase

69142727

Analogs

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Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethyl-1-piperidyl]ethanon 2-[[4-(2,5-dimethylphenyl)-5-met…

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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)	4.11	13.15	-11.04	0	5	0	51	372.538	5	↓ MOL2 SDF SMILES Flexibase

69142731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethyl-1-piperidyl]ethanon 2-[[4-(2,5-dimethylphenyl)-5-met…

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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)	4.11	13.17	-11.01	0	5	0	51	372.538	5	↓ MOL2 SDF SMILES Flexibase

69197688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methyl-1-piperidyl]ethano 2-[[4-(2,5-dimethylphenyl)-5-met…

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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)	3.49	12.54	-11.82	0	5	0	51	358.511	4	↓ MOL2 SDF SMILES Flexibase

69197690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-1-piperidyl]ethano 2-[[4-(2,5-dimethylphenyl)-5-met…

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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)	3.49	12.55	-11.82	0	5	0	51	358.511	4	↓ MOL2 SDF SMILES Flexibase

55527319

Analogs

42925647

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone 2-[[4-(3,4-dimethylphenyl)-1,2,4…

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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)	2.95	11.7	-11.35	0	5	0	51	330.457	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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