ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27315686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9R,10S)-8,8-dimethyl-2-oxo-9-[(2R)-tetrahydropyran-2-yl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl [(9R,10S)-8,8-dimethyl-2-oxo-9-[…

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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)	4.65	12.65	-20.24	0	7	0	84	430.497	6	↓ MOL2 SDF SMILES Flexibase

27315691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9R,10R)-8,8-dimethyl-2-oxo-9-[(2R)-tetrahydropyran-2-yl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl [(9R,10R)-8,8-dimethyl-2-oxo-9-[…

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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)	4.65	12.77	-18.27	0	7	0	84	430.497	6	↓ MOL2 SDF SMILES Flexibase

27315697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9S,10S)-8,8-dimethyl-2-oxo-9-[(2R)-tetrahydropyran-2-yl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl [(9S,10S)-8,8-dimethyl-2-oxo-9-[…

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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)	4.65	12.82	-17.16	0	7	0	84	430.497	6	↓ MOL2 SDF SMILES Flexibase

27315701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9S,10R)-8,8-dimethyl-2-oxo-9-[(2R)-tetrahydropyran-2-yl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl [(9S,10R)-8,8-dimethyl-2-oxo-9-[…

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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)	4.65	12.31	-17.33	0	7	0	84	430.497	6	↓ MOL2 SDF SMILES Flexibase

27317031

Analogs

600296

Draw Identity 99% 90% 80% 70%

Popular Name: [(9R,10S)-9-(3,3-dimethylbutanoyloxy)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] [(9R,10S)-9-(3,3-dimethylbutanoy…

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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)	5.64	14.74	-18.58	0	7	0	92	458.551	8	↓ MOL2 SDF SMILES Flexibase

27317032

Analogs

600296

Draw Identity 99% 90% 80% 70%

Popular Name: [(9S,10S)-9-(3,3-dimethylbutanoyloxy)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] [(9S,10S)-9-(3,3-dimethylbutanoy…

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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)	5.64	15.12	-16.86	0	7	0	92	458.551	8	↓ MOL2 SDF SMILES Flexibase

27317039

Analogs

600296

Draw Identity 99% 90% 80% 70%

Popular Name: [(9S,10R)-9-(3,3-dimethylbutanoyloxy)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] [(9S,10R)-9-(3,3-dimethylbutanoy…

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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)	5.64	14.45	-16.91	0	7	0	92	458.551	8	↓ MOL2 SDF SMILES Flexibase

33815954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S)-10-hydroxy-8,9-dimethyl-4-propyl-5-prop-2-ynoxy-9,10-dihydro-8H-pyrano[2,3-f]chromen-2-o (8R,9R,10S)-10-hydroxy-8,9-dimet…

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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	8.56	-12.55	1	5	0	69	342.391	4	↓ MOL2 SDF SMILES Flexibase

33815956

Analogs

5539294

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S)-5-allyloxy-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-f]chromen-2-one (8R,9R,10S)-5-allyloxy-10-hydrox…

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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)	4.00	8.53	-11.57	1	5	0	69	344.407	5	↓ MOL2 SDF SMILES Flexibase

33815958

Analogs

5539294

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S)-10-hydroxy-8,9-dimethyl-5-(2-methylallyloxy)-4-propyl-9,10-dihydro-8H-pyrano[2,3-f]chrom (8R,9R,10S)-10-hydroxy-8,9-dimet…

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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)	4.54	8.99	-11.48	1	5	0	69	358.434	5	↓ MOL2 SDF SMILES Flexibase

33817235

Analogs

5539294

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-f]chrome (8R,9S,10S)-5-[(E)-but-2-enoxy]-…

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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)	4.25	9.34	-10.22	1	5	0	69	358.434	5	↓ MOL2 SDF SMILES Flexibase

33817237

Analogs

5539294

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10S)-10-hydroxy-8,9-dimethyl-5-(2-methylallyloxy)-4-propyl-9,10-dihydro-8H-pyrano[2,3-f]chrom (8R,9S,10S)-10-hydroxy-8,9-dimet…

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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)	4.54	8.94	-10.4	1	5	0	69	358.434	5	↓ MOL2 SDF SMILES Flexibase

33817239

Analogs

5539294

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-f]chrome (8R,9R,10S)-5-[(E)-but-2-enoxy]-…

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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)	4.25	9.39	-11.41	1	5	0	69	358.434	5	↓ MOL2 SDF SMILES Flexibase

13682901

Analogs

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Popular Name: N-[2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[6,5-f]chromen-3-yl)acetyl]amino]ethyl]p N-[2-[[2-(5-methoxy-4,8,8-trimet…

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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)	2.45	7.31	-22.2	2	9	0	120	479.533	7	↓ MOL2 SDF SMILES Flexibase

13684037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[6,5-f]chromen-3-yl) N-[(4-fluorophenyl)methyl]-2-(5-…

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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)	4.48	10.67	-16.51	1	6	0	78	439.483	5	↓ MOL2 SDF SMILES Flexibase

13684075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[6,5-f]chromen-3-yl)-N-[(3-phenyl-1,2,4-oxadiaz 2-(5-methoxy-4,8,8-trimethyl-2-o…

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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)	4.43	9.27	-18.26	1	9	0	117	489.528	6	↓ MOL2 SDF SMILES Flexibase

13684112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[6,5-f]chromen-3-yl)acetamid N-(2-fluorophenyl)-2-(5-methoxy-…

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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)	4.73	10.62	-15.56	1	6	0	78	425.456	4	↓ MOL2 SDF SMILES Flexibase

63270507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(5-methoxy-2H-indol-3-yl)ethyl]-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chr N-[2-(5-methoxy-2H-indol-3-yl)et…

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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)	4.77	9.99	-48.38	2	8	1	101	505.591	7	↓ MOL2 SDF SMILES Flexibase

37230577

Analogs

35455857

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

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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)	4.15	11.99	-19.14	0	7	0	92	388.416	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11436
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 = 11436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11436&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": "11436"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results