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ZINC Item

Suppliers, Protomers, & Similar Substances

64755501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetami 2-(6-benzyl-4-oxo-7,8-dihydro-5H…

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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)	1.48	11.32	-51.6	2	8	1	87	449.531	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	9.05	-23.48	1	8	0	86	448.523	8	↓ MOL2 SDF SMILES Flexibase

49400732

Analogs

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Popular Name: 2-(6-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide 2-(6-benzyl-4-oxo-7,8-dihydro-5H…

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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)	1.72	8.52	-20.45	1	7	0	76	418.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	10.81	-49.49	2	7	1	78	419.505	7	↓ MOL2 SDF SMILES Flexibase

49400749

Analogs

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Popular Name: 2-(6-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-isopropylphenyl)methyl]acetamide 2-(6-benzyl-4-oxo-7,8-dihydro-5H…

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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)	3.17	11.15	-19.05	1	6	0	67	430.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	13.44	-47.72	2	6	1	68	431.56	7	↓ MOL2 SDF SMILES Flexibase

49400752

Analogs

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Popular Name: 2-(6-benzyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetami 2-(6-benzyl-4-oxo-7,8-dihydro-5H…

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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)	1.31	8.42	-22.59	1	8	0	86	448.523	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	10.71	-52.13	2	8	1	87	449.531	8	↓ MOL2 SDF SMILES Flexibase

49400818

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-methoxyphenyl)methyl]ac 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	1.80	10.65	-49.21	2	7	1	78	433.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	8.36	-21	1	7	0	76	432.524	7	↓ MOL2 SDF SMILES Flexibase

49400821

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]ac 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	1.78	10.65	-48.52	2	7	1	78	433.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.36	-20.21	1	7	0	76	432.524	7	↓ MOL2 SDF SMILES Flexibase

49400824

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-chlorophenyl)methyl]ace 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.43	11.87	-48.39	2	6	1	68	437.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	9.58	-19.65	1	6	0	67	436.943	6	↓ MOL2 SDF SMILES Flexibase

49400862

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-(m-tolylmethyl)acetamide 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.17	12.02	-47.75	2	6	1	68	417.533	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	9.73	-19.73	1	6	0	67	416.525	6	↓ MOL2 SDF SMILES Flexibase

49400865

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(2,4-difluorophenyl)methyl 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.00	11.43	-48.18	2	6	1	68	439.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.15	-19.16	1	6	0	67	438.478	6	↓ MOL2 SDF SMILES Flexibase

49400868

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-ethylphenyl)methyl]acet 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.66	12.79	-47.52	2	6	1	68	431.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	10.5	-19.49	1	6	0	67	430.552	7	↓ MOL2 SDF SMILES Flexibase

49400871

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(4-isopropylphenyl)methyl] 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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	13.28	-47.39	2	6	1	68	445.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10.99	-19.28	1	6	0	67	444.579	7	↓ MOL2 SDF SMILES Flexibase

49400874

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(2-fluorophenyl)methyl]ace 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	1.86	11.37	-47.7	2	6	1	68	421.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	9.08	-19.56	1	6	0	67	420.488	6	↓ MOL2 SDF SMILES Flexibase

49400877

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1S)-1-(3-methoxyphenyl)et 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.34	11.48	-49.53	2	7	1	78	447.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	9.19	-21.51	1	7	0	76	446.551	7	↓ MOL2 SDF SMILES Flexibase

49400880

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1R)-1-(3-methoxyphenyl)et 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.34	11.48	-50.7	2	7	1	78	447.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	9.19	-23.2	1	7	0	76	446.551	7	↓ MOL2 SDF SMILES Flexibase

49400883

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1R)-1-(p-tolyl)ethyl]acet 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.76	12.87	-48.56	2	6	1	68	431.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	10.58	-20.85	1	6	0	67	430.552	6	↓ MOL2 SDF SMILES Flexibase

49400886

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1S)-1-(p-tolyl)ethyl]acet 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.76	12.87	-47.81	2	6	1	68	431.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	10.58	-19.82	1	6	0	67	430.552	6	↓ MOL2 SDF SMILES Flexibase

49400889

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1S)-1-(4-methoxyphenyl)et 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.36	11.49	-49.09	2	7	1	78	447.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.21	-20.68	1	7	0	76	446.551	7	↓ MOL2 SDF SMILES Flexibase

49400893

Analogs

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Popular Name: 2-(6-benzyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(1R)-1-(4-methoxyphenyl)et 2-(6-benzyl-2-methyl-4-oxo-7,8-d…

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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)	2.36	11.48	-49.86	2	7	1	78	447.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.2	-21.71	1	7	0	76	446.551	7	↓ MOL2 SDF SMILES Flexibase

49400899

Analogs

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Popular Name: N-benzyl-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]acetamide N-benzyl-2-[4-oxo-6-(p-tolylmeth…

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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)	2.11	12.19	-48	2	6	1	68	403.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.9	-19.52	1	6	0	67	402.498	6	↓ MOL2 SDF SMILES Flexibase

49400908

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]ace N-[(4-fluorophenyl)methyl]-2-[4-…

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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)	2.27	12.26	-49.48	2	6	1	68	421.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	9.97	-20.17	1	6	0	67	420.488	6	↓ MOL2 SDF SMILES Flexibase

49400911

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]ac N-[(4-methoxyphenyl)methyl]-2-[4…

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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)	2.17	11.49	-49.54	2	7	1	78	433.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	9.2	-20.5	1	7	0	76	432.524	7	↓ MOL2 SDF SMILES Flexibase

49400914

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]ac N-[(3-methoxyphenyl)methyl]-2-[4…

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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)	2.14	11.49	-49.68	2	7	1	78	433.532	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	9.2	-21.55	1	7	0	76	432.524	7	↓ MOL2 SDF SMILES Flexibase

49400917

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl N-[(2,4-difluorophenyl)methyl]-2…

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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)	2.36	12.28	-50.28	2	6	1	68	439.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.99	-21.81	1	6	0	67	438.478	6	↓ MOL2 SDF SMILES Flexibase

49400920

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]ace N-[(2-fluorophenyl)methyl]-2-[4-…

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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)	2.22	12.21	-49.59	2	6	1	68	421.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	9.92	-22	1	6	0	67	420.488	6	↓ MOL2 SDF SMILES Flexibase

49400923

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-2-[4-oxo-6-(p-tolylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]ace N-[(3-chlorophenyl)methyl]-2-[4-…

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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)	2.76	12.7	-49	2	6	1	68	437.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	10.41	-20.44	1	6	0	67	436.943	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370380
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 = 370380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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