ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61405370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanamine 4-([1,2,4]triazolo[4,3-a]pyridin…

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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)	1.48	6.94	-52.52	3	4	1	58	249.363	2	↓ MOL2 SDF SMILES Flexibase

61406576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4R)-4-propyl-2-([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)	4.49	11.44	-12.84	0	4	0	54	300.431	4	↓ MOL2 SDF SMILES Flexibase

61406580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4S)-4-propyl-2-([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)	4.49	11.2	-12.39	0	4	0	54	300.431	4	↓ MOL2 SDF SMILES Flexibase

61406585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4R)-4-propyl-2-([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)	4.49	11.65	-15.27	0	4	0	54	300.431	4	↓ MOL2 SDF SMILES Flexibase

61406586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4S)-4-propyl-2-([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)	4.49	11.41	-15.47	0	4	0	54	300.431	4	↓ MOL2 SDF SMILES Flexibase

61406612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4R)-4-methyl-2-([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)	3.25	10.04	-12.87	0	4	0	54	272.377	2	↓ MOL2 SDF SMILES Flexibase

61406617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4S)-4-methyl-2-([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)	3.25	9.82	-12.56	0	4	0	54	272.377	2	↓ MOL2 SDF SMILES Flexibase

61406620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4R)-4-methyl-2-([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)	3.25	10.25	-15.23	0	4	0	54	272.377	2	↓ MOL2 SDF SMILES Flexibase

61406622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4S)-4-methyl-2-([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)	3.25	10.03	-15.34	0	4	0	54	272.377	2	↓ MOL2 SDF SMILES Flexibase

61406625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4R)-4-ethyl-2-([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)	3.93	10.69	-12.82	0	4	0	54	286.404	3	↓ MOL2 SDF SMILES Flexibase

61406629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R,4S)-4-ethyl-2-([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)	3.93	10.43	-12.39	0	4	0	54	286.404	3	↓ MOL2 SDF SMILES Flexibase

61406631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4R)-4-ethyl-2-([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)	3.93	10.9	-15.28	0	4	0	54	286.404	3	↓ MOL2 SDF SMILES Flexibase

61406634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R,4S)-4-ethyl-2-([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)	3.93	10.64	-15.36	0	4	0	54	286.404	3	↓ MOL2 SDF SMILES Flexibase

61406637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	3.24	9.44	-15.29	0	4	0	54	258.35	2	↓ MOL2 SDF SMILES Flexibase

61406640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1R,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	3.24	9.7	-14.9	0	4	0	54	258.35	2	↓ MOL2 SDF SMILES Flexibase

61406643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	3.24	9.7	-14.92	0	4	0	54	258.35	2	↓ MOL2 SDF SMILES Flexibase

61406647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexanecarbonitrile (1S,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	3.24	9.44	-15.29	0	4	0	54	258.35	2	↓ MOL2 SDF SMILES Flexibase

61407144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R)-2-([1,2,4]triazolo[4,3-…

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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)	2.26	7.15	-58.45	3	4	1	58	263.39	3	↓ MOL2 SDF SMILES Flexibase

61407147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2S)-2-([1,2,4]triazolo[4,3-…

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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)	2.26	7.41	-57.45	3	4	1	58	263.39	3	↓ MOL2 SDF SMILES Flexibase

61407149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R)-2-([1,2,4]triazolo[4,3-…

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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)	2.26	7.41	-57.43	3	4	1	58	263.39	3	↓ MOL2 SDF SMILES Flexibase

61407154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2S)-2-([1,2,4]triazolo[4,3-…

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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)	2.26	7.15	-58.45	3	4	1	58	263.39	3	↓ MOL2 SDF SMILES Flexibase

61407169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4R)-4-methyl-2-([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)	2.27	7.76	-59.19	3	4	1	58	277.417	3	↓ MOL2 SDF SMILES Flexibase

61407172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4S)-4-methyl-2-([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)	2.27	7.84	-58.17	3	4	1	58	277.417	3	↓ MOL2 SDF SMILES Flexibase

61407175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4R)-4-methyl-2-([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)	2.27	8.01	-57.94	3	4	1	58	277.417	3	↓ MOL2 SDF SMILES Flexibase

61407176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4S)-4-methyl-2-([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)	2.27	7.8	-58.2	3	4	1	58	277.417	3	↓ MOL2 SDF SMILES Flexibase

61407179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4R)-4-ethyl-2-([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)	2.95	8.41	-59.59	3	4	1	58	291.444	4	↓ MOL2 SDF SMILES Flexibase

61407182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4S)-4-ethyl-2-([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)	2.95	8.49	-58.35	3	4	1	58	291.444	4	↓ MOL2 SDF SMILES Flexibase

61407184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4R)-4-ethyl-2-([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)	2.95	8.66	-58.19	3	4	1	58	291.444	4	↓ MOL2 SDF SMILES Flexibase

61407187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4S)-4-ethyl-2-([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)	2.95	8.41	-58.64	3	4	1	58	291.444	4	↓ MOL2 SDF SMILES Flexibase

61407191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4R)-4-propyl-2-([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)	3.51	9.16	-59.78	3	4	1	58	305.471	5	↓ MOL2 SDF SMILES Flexibase

61407195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1R,2R,4S)-4-propyl-2-([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)	3.51	9.25	-58.42	3	4	1	58	305.471	5	↓ MOL2 SDF SMILES Flexibase

61407197

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Popular Name: [(1S,2R,4R)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4R)-4-propyl-2-([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)	3.51	9.42	-58.26	3	4	1	58	305.471	5	↓ MOL2 SDF SMILES Flexibase

61407201

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Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]methanamine [(1S,2R,4S)-4-propyl-2-([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)	3.51	9.18	-58.9	3	4	1	58	305.471	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 214111
filter.purchasability = annotated
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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 = 214111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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