ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35639355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-benzyl-8-(4-methoxybenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-benzyl-8-(4-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)	2.58	10.92	-19.13	0	8	0	79	527.621	6	↓ MOL2 SDF SMILES Flexibase

35639357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-benzyl-8-(4-methoxybenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-benzyl-8-(4-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)	2.58	9.57	-16.58	0	8	0	79	527.621	6	↓ MOL2 SDF SMILES Flexibase

35639383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-benzyl-N-methyl-8-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-benzyl-N-methyl…

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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)	2.98	10.87	-18.11	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-benzyl-N-methyl-8-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-benzyl-N-methyl…

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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)	2.98	12.4	-18.64	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-benzyl-N-methyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-benzyl-N-methyl…

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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)	2.93	10.93	-17.46	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-benzyl-N-methyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-benzyl-N-methyl…

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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)	2.93	12.45	-18.28	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-benzyl-N-methyl-8-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-benzyl-N-methyl…

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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	10.81	-18.2	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-benzyl-N-methyl-8-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-benzyl-N-methyl…

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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	12.39	-18.78	0	7	0	70	511.622	5	↓ MOL2 SDF SMILES Flexibase

35639569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-benzyl-8-(4-ethylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-benzyl-8-(4-eth…

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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)	3.20	10.89	-18.86	1	7	0	79	511.622	6	↓ MOL2 SDF SMILES Flexibase

35639571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-benzyl-8-(4-ethylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-benzyl-8-(4-eth…

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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)	3.20	10.69	-16.8	1	7	0	79	511.622	6	↓ MOL2 SDF SMILES Flexibase

35639918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-8-(4-fluorobenzoyl)-4-(4-me…

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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)	3.45	10.88	-16.8	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35639920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-8-(4-fluorobenzoyl)-4-(4-me…

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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)	3.45	11.13	-15.33	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35639922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-8-(4-fluorobenzoyl)-4-(4-me…

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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)	3.45	10.99	-15.03	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35639924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(4-fluorobenzoyl)-4-(4-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-8-(4-fluorobenzoyl)-4-(4-me…

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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)	3.45	10.47	-15.91	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-fluorobenzoyl)-8-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-4-(3-fluorobenzoyl)-8-(2-me…

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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)	3.38	10.44	-22.09	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-fluorobenzoyl)-8-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-4-(3-fluorobenzoyl)-8-(2-me…

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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)	3.38	11.17	-18.23	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-fluorobenzoyl)-8-(2-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-4-(3-fluorobenzoyl)-8-(2-me…

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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)	3.38	11.08	-20.14	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-fluorobenzoyl)-8-(2-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-4-(3-fluorobenzoyl)-8-(2-me…

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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)	3.38	10.52	-19.59	1	7	0	79	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(3-fluorobenzoyl)-N-methyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-car (3S)-N-benzyl-4-(3-fluorobenzoyl…

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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)	3.07	10.91	-17.85	0	7	0	70	529.612	5	↓ MOL2 SDF SMILES Flexibase

35640514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(3-fluorobenzoyl)-N-methyl-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-car (3R)-N-benzyl-4-(3-fluorobenzoyl…

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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)	3.07	12.52	-20.31	0	7	0	70	529.612	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21036
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 = 21036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21036&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": "21036"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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