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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5781539

Analogs

16041025
16041026
1231716
487720

Draw Identity 99% 90% 80% 70%

Popular Name: LS-71598 LS-71598

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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	-9.21	-7.53	4	6	0	99	270.281	3	↓ MOL2 SDF SMILES Flexibase

35643607

Analogs

22055146
22055150
22055154

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(2-methylphenoxy)tetrahydropyran-2-carboxylic (2R,3R,4R,5R,6R)-3,4,5-trihydrox…

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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)	-0.05	0.46	-47.94	3	7	-1	119	283.256	3	↓ MOL2 SDF SMILES Flexibase

35643610

Analogs

22055146
22055150
22055154

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(2-methylphenoxy)tetrahydropyran-2-carboxylic (2S,3R,4R,5R,6R)-3,4,5-trihydrox…

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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)	-0.05	0.03	-47.45	3	7	-1	119	283.256	3	↓ MOL2 SDF SMILES Flexibase

53297894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic 3-[(2R,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.44	-2.77	-56.75	4	8	-1	140	299.255	4	↓ MOL2 SDF SMILES Flexibase

53297898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic 3-[(2S,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.44	-2.95	-53.8	4	8	-1	140	299.255	4	↓ MOL2 SDF SMILES Flexibase

53297901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic 3-[(2R,3S,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.44	-3.75	-54.97	4	8	-1	140	299.255	4	↓ MOL2 SDF SMILES Flexibase

53297903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic 3-[(2S,3S,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.44	-3.64	-54.81	4	8	-1	140	299.255	4	↓ MOL2 SDF SMILES Flexibase

53297973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[4-[(2R,3R,4R,5S,6S)-3,4,5-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)	-1.11	-4.43	-17.01	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53297976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[4-[(2S,3R,4R,5S,6S)-3,4,5-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)	-1.11	-4.62	-16.77	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53297978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[4-[(2R,3S,4R,5S,6S)-3,4,5-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)	-1.11	-5.41	-15.88	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53297981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[4-[(2S,3S,4R,5S,6S)-3,4,5-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)	-1.11	-5.31	-15.46	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53297984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzamide 3-[(2R,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-1.53	-6.56	-17.5	6	8	0	142	299.279	4	↓ MOL2 SDF SMILES Flexibase

53297986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzamide 3-[(2S,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-1.53	-6.74	-15.05	6	8	0	142	299.279	4	↓ MOL2 SDF SMILES Flexibase

53297988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzamide 3-[(2R,3S,4R,5S,6S)-3,4,5-trihyd…

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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)	-1.53	-7.53	-15.93	6	8	0	142	299.279	4	↓ MOL2 SDF SMILES Flexibase

53298614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 2-[(2R,3R,4R,5S,6S)-3,4,5-trihyd…

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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	-2.95	-13.95	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 2-[(2S,3R,4R,5S,6S)-3,4,5-trihyd…

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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	-3.12	-11.42	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 2-[(2R,3S,4R,5S,6S)-3,4,5-trihyd…

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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	-3.92	-12.47	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 2-[(2S,3S,4R,5S,6S)-3,4,5-trihyd…

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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	-3.82	-11.68	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 3-[(2R,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.60	-2.95	-12.29	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 3-[(2S,3R,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.60	-3.13	-10.48	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 3-[(2R,3S,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.60	-3.93	-10.6	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53298988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzonitrile 3-[(2S,3S,4R,5S,6S)-3,4,5-trihyd…

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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)	-0.60	-3.82	-9.8	4	7	0	123	281.264	3	↓ MOL2 SDF SMILES Flexibase

53313102

Analogs

3955224

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[2-[(2R,3R,4R,5S,6S)-3,4,5-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)	-1.16	-4.34	-14.86	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53313103

Analogs

3955224

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[2-[(2S,3R,4R,5S,6S)-3,4,5-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)	-1.16	-4.52	-14.51	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53313106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[2-[(2R,3S,4R,5S,6S)-3,4,5-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)	-1.16	-5.3	-13.23	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53313109

Analogs

3955224

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide N-[2-[(2S,3S,4R,5S,6S)-3,4,5-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)	-1.16	-5.22	-12.99	5	8	0	128	313.306	4	↓ MOL2 SDF SMILES Flexibase

53314772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl] [3-[(2R,3R,4R,5S,6S)-3,4,5-trihy…

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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)	-0.80	-2.07	-14.87	4	8	0	126	314.29	5	↓ MOL2 SDF SMILES Flexibase

53314775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl] [3-[(2S,3R,4R,5S,6S)-3,4,5-trihy…

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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)	-0.80	-2.26	-13.82	4	8	0	126	314.29	5	↓ MOL2 SDF SMILES Flexibase

53314778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl] [3-[(2R,3S,4R,5S,6S)-3,4,5-trihy…

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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)	-0.80	-3.05	-13.37	4	8	0	126	314.29	5	↓ MOL2 SDF SMILES Flexibase

53314780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl] [3-[(2S,3S,4R,5S,6S)-3,4,5-trihy…

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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)	-0.80	-2.95	-13.06	4	8	0	126	314.29	5	↓ MOL2 SDF SMILES Flexibase

36532532

Analogs

2597046

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R,6S)-2-methyl-6-(4-nitrophenoxy)tetrahydropyran-3,4,5-triol (2S,3R,4S,5R,6S)-2-methyl-6-(4-n…

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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)	0.64	-0.82	-11.09	3	8	0	125	285.252	3	↓ MOL2 SDF SMILES Flexibase

36532544

Analogs

2150875

Draw Identity 99% 90% 80% 70%

Popular Name: "4-Nitrophenyl N-acetyl-��-D-glucosaminide, 98%" "4-Nitrophenyl N-acetyl-��-D-glu…

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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)	-0.81	-2.03	-15.95	4	10	0	154	342.304	5	↓ MOL2 SDF SMILES Flexibase

36532591

Analogs

2150875

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)tetrahydropyran-3-yl]acetamide N-[(2S,3S,4S,5R,6R)-4,5-dihydrox…

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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)	-0.81	-2.23	-15.88	4	10	0	154	342.304	5	↓ MOL2 SDF SMILES Flexibase

36532620

Analogs

44804595
2558635
5260464

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-(2-nitrophenoxy)tetrahydropyran-3,4,5-triol (2S,3R,4S,5S)-2-(2-nitrophenoxy)…

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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)	0.01	-0.95	-18.82	3	8	0	125	271.225	3	↓ MOL2 SDF SMILES Flexibase

36532678

Analogs

2151308
2545116

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)tetrahydropyran-2-carboxylic (2R,3R,4R,5S,6S)-3,4,5-trihydrox…

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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)	-0.49	0.09	-43.61	3	10	-1	165	314.226	4	↓ MOL2 SDF SMILES Flexibase

36533193

Analogs

5161876
5197198

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5S,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic (2R,3R,4R,5S,6S)-6-(4-acetamidop…

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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)	-1.23	-1.74	-56.17	4	9	-1	148	326.281	4	↓ MOL2 SDF SMILES Flexibase

13424760

Analogs

518973

Draw Identity 99% 90% 80% 70%

Popular Name: "Phenyl ��-D-glucopyranoside, 98%" "Phenyl ��-D-glucopyranoside, 98%"

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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)	-0.33	-4.67	-10.36	4	6	0	99	256.254	3	↓ MOL2 SDF SMILES Flexibase

13544218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-Dinitrophenyl beta-D-galactopyranoside 2,4-Dinitrophenyl beta-D-galacto…

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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)	-0.48	-2.54	-12.78	4	12	0	191	346.248	5	↓ MOL2 SDF SMILES Flexibase

13544222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S,6R)-2-(2,4-dinitrophenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol (2S,3R,4S,5S,6R)-2-(2,4-dinitrop…

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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)	-0.48	-3.12	-10.61	4	12	0	191	346.248	5	↓ MOL2 SDF SMILES Flexibase

13544224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4R,5S,6R)-2-(2,4-dinitrophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]aceta N-[(2S,3R,4R,5S,6R)-2-(2,4-dinit…

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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)	-0.92	-1.34	-20.45	4	13	0	200	387.301	6	↓ MOL2 SDF SMILES Flexibase

13545412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: QB-3009 QB-3009

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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)	-1.25	-6.95	-9.92	6	7	0	125	271.269	3	↓ MOL2 SDF SMILES Flexibase

13545459

Analogs

12796885

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxy-tetrahydropyran-3-yl]acetamide N-[(2S,3R,4R,5R,6R)-4,5-dihydrox…

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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)	-0.77	-2.74	-21.82	4	7	0	108	297.307	4	↓ MOL2 SDF SMILES Flexibase

13545462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxy-tetrahydropyran-3-yl]acetamide N-[(2S,3R,4R,5R,6S)-4,5-dihydrox…

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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)	-0.77	-2.75	-16.43	4	7	0	108	297.307	4	↓ MOL2 SDF SMILES Flexibase

59211668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CPD-81; coniferaldehyde glucoside; coniferyl aldehyde-4-O-beta-D-glucopyranoside CPD-81; coniferaldehyde glucosid…

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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)	-0.19	-4.15	-16.77	4	8	0	126	340.328	6	↓ MOL2 SDF SMILES Flexibase

66124521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,4S,5S,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[4-[2-(dimethylaminomethyl)prop-2-enoyl]phenoxy] [(2R,3S,4S,5S,6S)-4,5-diacetoxy-…

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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)	2.19	11.84	-21.9	0	12	0	144	535.546	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	14.23	-55.94	1	12	1	145	536.554	15	↓ MOL2 SDF SMILES Flexibase

66124523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5S,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[4-[2-(dimethylaminomethyl)prop-2-enoyl]phenoxy] [(2S,3S,4S,5S,6S)-4,5-diacetoxy-…

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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)	2.19	11.68	-21.58	0	12	0	144	535.546	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	14.08	-59.83	1	12	1	145	536.554	15	↓ MOL2 SDF SMILES Flexibase

66124525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4S,5S,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[4-[2-(dimethylaminomethyl)prop-2-enoyl]phenoxy] [(2R,3R,4S,5S,6S)-4,5-diacetoxy-…

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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)	2.19	11.58	-21.81	0	12	0	144	535.546	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	13.97	-55.38	1	12	1	145	536.554	15	↓ MOL2 SDF SMILES Flexibase

66124526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,4S,5S,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[4-[2-(dimethylaminomethyl)prop-2-enoyl]phenoxy] [(2S,3R,4S,5S,6S)-4,5-diacetoxy-…

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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)	2.19	11.68	-20.57	0	12	0	144	535.546	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	14.09	-58.28	1	12	1	145	536.554	15	↓ MOL2 SDF SMILES Flexibase

37245976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone 1-[2-[(2R,3R,4S,5S,6S)-3,4,5-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)	-0.48	-2.73	-15.62	4	7	0	116	298.291	4	↓ MOL2 SDF SMILES Flexibase

37245977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone 1-[2-[(2R,3S,4S,5S,6S)-3,4,5-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)	-0.48	-3.33	-15.55	4	7	0	116	298.291	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2981
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 = 2981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2981&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": "2981"        

    });
</script>

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