ZINC 12

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ZINC Item

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66122823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-2-(benzyloxymethyl)-1'-(cyclopropylmethyl)-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2' (2R,6S)-2-(benzyloxymethyl)-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)	4.82	12.73	-9.97	0	4	0	39	389.495	6	↓ MOL2 SDF SMILES Flexibase

66122825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-1'-(cyclopropylmethyl)-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2' (2S,6S)-2-(benzyloxymethyl)-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)	4.82	12.47	-13.8	0	4	0	39	389.495	6	↓ MOL2 SDF SMILES Flexibase

66122826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-1'-(cyclopropylmethyl)-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2' (2R,6R)-2-(benzyloxymethyl)-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)	4.82	12.28	-8.87	0	4	0	39	389.495	6	↓ MOL2 SDF SMILES Flexibase

66123601

Analogs

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Popular Name: (2R,6S)-2-(benzyloxymethyl)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-spiro[2,5-dihydropyran-6, (2R,6S)-2-(benzyloxymethyl)-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)	7.47	16.62	-10.63	0	4	0	39	471.641	9	↓ MOL2 SDF SMILES Flexibase

66123603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-spiro[2,5-dihydropyran-6, (2S,6S)-2-(benzyloxymethyl)-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)	7.47	16.35	-14.55	0	4	0	39	471.641	9	↓ MOL2 SDF SMILES Flexibase

66123605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-spiro[2,5-dihydropyran-6, (2R,6R)-2-(benzyloxymethyl)-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)	7.47	16.21	-9.49	0	4	0	39	471.641	9	↓ MOL2 SDF SMILES Flexibase

66129019

Analogs

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Popular Name: (2S,6R)-4'-bromo-2,4-dimethyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6R)-4'-bromo-2,4-dimethyl-sp…

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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)	3.26	5.46	-7.42	1	3	0	38	308.175	0	↓ MOL2 SDF SMILES Flexibase

66129021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-4'-bromo-2,4-dimethyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6S)-4'-bromo-2,4-dimethyl-sp…

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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)	3.26	5.46	-7.43	1	3	0	38	308.175	0	↓ MOL2 SDF SMILES Flexibase

66129023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4'-bromo-2,4-dimethyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6S)-4'-bromo-2,4-dimethyl-sp…

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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)	3.26	5.43	-7.85	1	3	0	38	308.175	0	↓ MOL2 SDF SMILES Flexibase

66129669

Analogs

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Popular Name: (2S,6R)-4'-bromo-2,4-dimethyl-1'-prop-2-ynyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6R)-4'-bromo-2,4-dimethyl-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)	3.67	8.91	-8.87	0	3	0	30	346.224	1	↓ MOL2 SDF SMILES Flexibase

66129671

Analogs

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Popular Name: (2S,6S)-4'-bromo-2,4-dimethyl-1'-prop-2-ynyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6S)-4'-bromo-2,4-dimethyl-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)	3.67	8.87	-9.57	0	3	0	30	346.224	1	↓ MOL2 SDF SMILES Flexibase

66136349

Analogs

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Popular Name: (2R,6S)-2-(benzyloxymethyl)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline (2R,6S)-2-(benzyloxymethyl)-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)	6.16	14.74	-10.59	0	4	0	39	504.424	6	↓ MOL2 SDF SMILES Flexibase

66136350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline (2S,6S)-2-(benzyloxymethyl)-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)	6.16	14.48	-14.14	0	4	0	39	504.424	6	↓ MOL2 SDF SMILES Flexibase

66136351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline (2R,6R)-2-(benzyloxymethyl)-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)	6.16	14.33	-9.34	0	4	0	39	504.424	6	↓ MOL2 SDF SMILES Flexibase

66138984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-2-(benzyloxymethyl)-4'-bromo-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6S)-2-(benzyloxymethyl)-4'-b…

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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)	4.47	8.75	-9.94	1	4	0	48	414.299	4	↓ MOL2 SDF SMILES Flexibase

66138987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-4'-bromo-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6S)-2-(benzyloxymethyl)-4'-b…

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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)	4.47	8.04	-12.59	1	4	0	48	414.299	4	↓ MOL2 SDF SMILES Flexibase

66138988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-4'-bromo-4-methyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6R)-2-(benzyloxymethyl)-4'-b…

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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)	4.47	8.29	-9.09	1	4	0	48	414.299	4	↓ MOL2 SDF SMILES Flexibase

66148966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-1'-benzyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6S)-1'-benzyl-4-methyl-2-(ph…

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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)	5.45	13.62	-10.57	0	4	0	39	411.501	5	↓ MOL2 SDF SMILES Flexibase

66148968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1'-benzyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6S)-1'-benzyl-4-methyl-2-(ph…

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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)	5.45	13.36	-14.49	0	4	0	39	411.501	5	↓ MOL2 SDF SMILES Flexibase

66148969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1'-benzyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6R)-1'-benzyl-4-methyl-2-(ph…

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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)	5.45	13.24	-9.49	0	4	0	39	411.501	5	↓ MOL2 SDF SMILES Flexibase

66156289

Analogs

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Popular Name: (2R,6S)-2-(benzyloxymethyl)-4-methyl-1'-(3-methylbut-2-enyl)spiro[2,5-dihydropyran-6,3'-indoline]-2' (2R,6S)-2-(benzyloxymethyl)-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)	5.63	13.07	-10.52	0	4	0	39	403.522	6	↓ MOL2 SDF SMILES Flexibase

66156291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-4-methyl-1'-(3-methylbut-2-enyl)spiro[2,5-dihydropyran-6,3'-indoline]-2' (2S,6S)-2-(benzyloxymethyl)-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)	5.63	12.81	-14.45	0	4	0	39	403.522	6	↓ MOL2 SDF SMILES Flexibase

66156293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-4-methyl-1'-(3-methylbut-2-enyl)spiro[2,5-dihydropyran-6,3'-indoline]-2' (2R,6R)-2-(benzyloxymethyl)-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)	5.63	12.68	-9.44	0	4	0	39	403.522	6	↓ MOL2 SDF SMILES Flexibase

66156823

Analogs

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Popular Name: (2S,6R)-4'-bromo-1'-[(4-bromophenyl)methyl]-2,4-dimethyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-on (2S,6R)-4'-bromo-1'-[(4-bromophe…

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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)	5.72	11.96	-8.94	0	3	0	30	477.196	2	↓ MOL2 SDF SMILES Flexibase

66156825

Analogs

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Popular Name: (2S,6S)-4'-bromo-1'-[(4-bromophenyl)methyl]-2,4-dimethyl-spiro[2,5-dihydropyran-6,3'-indoline]-2'-on (2S,6S)-4'-bromo-1'-[(4-bromophe…

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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)	5.72	11.91	-9.8	0	3	0	30	477.196	2	↓ MOL2 SDF SMILES Flexibase

66157510

Analogs

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Popular Name: methyl 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)	5.62	14.27	-13.08	0	6	0	65	469.537	7	↓ MOL2 SDF SMILES Flexibase

66157512

Analogs

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Popular Name: methyl 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)	5.62	14	-16.21	0	6	0	65	469.537	7	↓ MOL2 SDF SMILES Flexibase

66157514

Analogs

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Popular Name: methyl 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)	5.62	13.87	-12.05	0	6	0	65	469.537	7	↓ MOL2 SDF SMILES Flexibase

66166971

Analogs

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Popular Name: (2R,6S)-1'-allyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6S)-1'-allyl-4-methyl-2-(phe…

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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)	4.70	11.23	-9.28	0	4	0	39	361.441	5	↓ MOL2 SDF SMILES Flexibase

66166972

Analogs

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Popular Name: (2S,6S)-1'-allyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2S,6S)-1'-allyl-4-methyl-2-(phe…

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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)	4.70	10.97	-12.84	0	4	0	39	361.441	5	↓ MOL2 SDF SMILES Flexibase

66166973

Analogs

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Popular Name: (2R,6R)-1'-allyl-4-methyl-2-(phenoxymethyl)spiro[2,5-dihydropyran-6,3'-indoline]-2'-one (2R,6R)-1'-allyl-4-methyl-2-(phe…

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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)	4.70	10.82	-8.64	0	4	0	39	361.441	5	↓ MOL2 SDF SMILES Flexibase

66167261

Analogs

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Popular Name: methyl 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)	5.08	11.98	-11.6	0	5	0	56	456.336	4	↓ MOL2 SDF SMILES Flexibase

66167262

Analogs

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Popular Name: methyl 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)	5.08	11.93	-12.49	0	5	0	56	456.336	4	↓ MOL2 SDF SMILES Flexibase

66167305

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Popular Name: (2R,6S)-2-(benzyloxymethyl)-4-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydropyran-6, (2R,6S)-2-(benzyloxymethyl)-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)	6.20	15.4	-9.99	0	4	0	39	493.525	7	↓ MOL2 SDF SMILES Flexibase

66167306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2-(benzyloxymethyl)-4-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydropyran-6, (2S,6S)-2-(benzyloxymethyl)-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)	6.20	15.13	-13.65	0	4	0	39	493.525	7	↓ MOL2 SDF SMILES Flexibase

66167307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-(benzyloxymethyl)-4-methyl-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,5-dihydropyran-6, (2R,6R)-2-(benzyloxymethyl)-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)	6.20	14.07	-12.68	0	4	0	39	493.525	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471289
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 = 471289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471289&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": "471289"        

    });
</script>

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