ZINC 12

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ZINC Item

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66118844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	9.14	-10.62	1	3	0	32	306.409	1	↓ MOL2 SDF SMILES Flexibase

66118846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	8.27	-10.55	1	3	0	32	306.409	1	↓ MOL2 SDF SMILES Flexibase

66127541

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-propyl- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.88	9.21	-11.65	1	3	0	32	306.409	2	↓ MOL2 SDF SMILES Flexibase

66127542

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-propyl- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.88	8.54	-11.69	1	3	0	32	306.409	2	↓ MOL2 SDF SMILES Flexibase

66127875

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-ethyl-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	8.46	-11.73	1	3	0	32	292.382	1	↓ MOL2 SDF SMILES Flexibase

66127876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-ethyl-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	7.84	-11.6	1	3	0	32	292.382	1	↓ MOL2 SDF SMILES Flexibase

66128208

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-methyl- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.00	7.65	-11.59	1	3	0	32	278.355	0	↓ MOL2 SDF SMILES Flexibase

66128209

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-methyl- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.00	7.29	-11.72	1	3	0	32	278.355	0	↓ MOL2 SDF SMILES Flexibase

66128612

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(3-methoxypropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	8.28	-12.67	1	4	0	42	336.435	4	↓ MOL2 SDF SMILES Flexibase

66128613

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(3-methoxypropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	7.61	-13.26	1	4	0	42	336.435	4	↓ MOL2 SDF SMILES Flexibase

66128615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.22	5.79	-10.64	2	3	0	41	264.328	0	↓ MOL2 SDF SMILES Flexibase

66128617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.22	5.64	-10.61	2	3	0	41	264.328	0	↓ MOL2 SDF SMILES Flexibase

66129265

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-phenylethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.80	12.24	-12.93	1	3	0	32	368.48	3	↓ MOL2 SDF SMILES Flexibase

66129267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-phenylethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.80	11.39	-12.51	1	3	0	32	368.48	3	↓ MOL2 SDF SMILES Flexibase

66129324

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-butyl-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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	9.99	-11.6	1	3	0	32	320.436	3	↓ MOL2 SDF SMILES Flexibase

66129325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-butyl-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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	9.32	-11.68	1	3	0	32	320.436	3	↓ MOL2 SDF SMILES Flexibase

66129901

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-methoxyethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	7.61	-14.24	1	4	0	42	322.408	3	↓ MOL2 SDF SMILES Flexibase

66129902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-methoxyethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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	7.67	-14.1	1	4	0	42	322.408	3	↓ MOL2 SDF SMILES Flexibase

66130266

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylpropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.21	10.14	-10.59	1	3	0	32	320.436	2	↓ MOL2 SDF SMILES Flexibase

66130267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylpropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.21	9.89	-9.85	1	3	0	32	320.436	2	↓ MOL2 SDF SMILES Flexibase

66130268

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylpropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.21	8.84	-9.17	1	3	0	32	320.436	2	↓ MOL2 SDF SMILES Flexibase

66130269

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(1-methylpropyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.21	9.04	-9.77	1	3	0	32	320.436	2	↓ MOL2 SDF SMILES Flexibase

66131078

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(phenylmethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.39	11.46	-12.45	1	3	0	32	354.453	2	↓ MOL2 SDF SMILES Flexibase

66131079

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(phenylmethyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	4.39	10.9	-11.72	1	3	0	32	354.453	2	↓ MOL2 SDF SMILES Flexibase

66131443

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-propenyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.64	9.04	-11.17	1	3	0	32	304.393	2	↓ MOL2 SDF SMILES Flexibase

66131444

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-(2-propenyl)- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.64	8.41	-10.81	1	3	0	32	304.393	2	↓ MOL2 SDF SMILES Flexibase

66131813

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-[(tetrahydro-2-furanyl)methyl]- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	8.79	-14.88	1	4	0	42	348.446	2	↓ MOL2 SDF SMILES Flexibase

66131814

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-[(tetrahydro-2-furanyl)methyl]- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	8.86	-15.3	1	4	0	42	348.446	2	↓ MOL2 SDF SMILES Flexibase

66131815

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-[(tetrahydro-2-furanyl)methyl]- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	8.99	-14.96	1	4	0	42	348.446	2	↓ MOL2 SDF SMILES Flexibase

66131816

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3,4-dihydro-3'-[(tetrahydro-2-furanyl)methyl]- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.37	8.83	-12.15	1	4	0	42	348.446	2	↓ MOL2 SDF SMILES Flexibase

66132308

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-(2-furanylmethyl)-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.65	9.68	-11.52	1	4	0	45	344.414	2	↓ MOL2 SDF SMILES Flexibase

66132309

Analogs

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Popular Name: spiro[naphthalene-1(2H),2'(1'H)-quinazolin]-4'(3'H)-one, 3'-(2-furanylmethyl)-3,4-dihydro- spiro[naphthalene-1(2H),2'(1'H)-…

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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)	3.65	9.17	-12.37	1	4	0	45	344.414	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 469642
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 = 469642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=469642&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": "469642"        

    });
</script>

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