ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36754925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-2-fluoro-phenoxy)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(4-bromo-2-fluoro-phenoxy)-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)	4.46	10.84	-16.31	0	4	0	39	394.24	4	↓ MOL2 SDF SMILES Flexibase

13014501

Analogs

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Popular Name: 2,3,5-trichloro-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 2,3,5-trichloro-6-[2-(3,4-dihydr…

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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)	4.94	10.96	-58.43	0	5	-1	70	413.664	4	↓ MOL2 SDF SMILES Flexibase

62552541

Analogs

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Popular Name: 1-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-phenoxy-ethanone 1-[(4S)-4-hydroxy-3,4-dihydro-2H…

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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)	2.31	6.42	-15.16	1	4	0	50	283.327	3	↓ MOL2 SDF SMILES Flexibase

62552542

Analogs

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Popular Name: 1-[(4R)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-phenoxy-ethanone 1-[(4R)-4-hydroxy-3,4-dihydro-2H…

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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)	2.31	6.54	-15.36	1	4	0	50	283.327	3	↓ MOL2 SDF SMILES Flexibase

13410379

Analogs

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Popular Name: 2-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1R)-2-(3,4-dihydro-2H-quinol…

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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)	3.86	10.09	-78.21	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13410383

Analogs

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Popular Name: 2-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1S)-2-(3,4-dihydro-2H-quinol…

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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)	3.86	10.04	-78.67	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13411945

Analogs

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Popular Name: 2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzoic 2-[2-[6-(dimethylsulfamoyl)-3,4-…

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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)	2.79	7.8	-82.92	0	8	-1	107	417.463	6	↓ MOL2 SDF SMILES Flexibase

13411948

Analogs

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Popular Name: 2-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 2-[2-(6-nitro-3,4-dihydro-2H-qui…

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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)	3.43	10.49	-77.4	0	8	-1	115	355.326	5	↓ MOL2 SDF SMILES Flexibase

13412226

Analogs

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Popular Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 4-[2-(3,4-dihydro-2H-quinolin-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)	3.46	9.33	-57.54	0	5	-1	70	310.329	4	↓ MOL2 SDF SMILES Flexibase

13412835

Analogs

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Popular Name: 4-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1R)-2-(3,4-dihydro-2H-quinol…

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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)	3.83	9.73	-56.9	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13412838

Analogs

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Popular Name: 4-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1S)-2-(3,4-dihydro-2H-quinol…

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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)	3.83	9.64	-57.55	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13414201

Analogs

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Popular Name: 4-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzoic 4-[2-[6-(dimethylsulfamoyl)-3,4-…

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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)	2.75	7.36	-62.99	0	8	-1	107	417.463	6	↓ MOL2 SDF SMILES Flexibase

13414204

Analogs

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Popular Name: 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 4-[2-(6-nitro-3,4-dihydro-2H-qui…

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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)	3.40	10	-59.37	0	8	-1	115	355.326	5	↓ MOL2 SDF SMILES Flexibase

13418962

Analogs

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Popular Name: 3-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1R)-2-(3,4-dihydro-2H-quinol…

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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)	3.80	9.57	-65.58	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13418963

Analogs

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Popular Name: 3-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1S)-2-(3,4-dihydro-2H-quinol…

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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)	3.80	9.68	-65.96	0	5	-1	70	324.356	4	↓ MOL2 SDF SMILES Flexibase

13419410

Analogs

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Popular Name: 3-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzoic 3-[2-[6-(dimethylsulfamoyl)-3,4-…

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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)	2.73	7.34	-72.02	0	8	-1	107	417.463	6	↓ MOL2 SDF SMILES Flexibase

13419411

Analogs

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Popular Name: 3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 3-[2-(6-nitro-3,4-dihydro-2H-qui…

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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	9.98	-68.16	0	8	-1	115	355.326	5	↓ MOL2 SDF SMILES Flexibase

13419565

Analogs

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Popular Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(3,4-dihydro-2H-quinolin-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)	3.05	9.08	-58.92	0	6	-1	79	340.355	5	↓ MOL2 SDF SMILES Flexibase

13419951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1S)-2-(3,4-dihydro-2H-quinol…

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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)	3.42	9.31	-58.38	0	6	-1	79	354.382	5	↓ MOL2 SDF SMILES Flexibase

13419952

Analogs

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Popular Name: 4-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1R)-2-(3,4-dihydro-2H-quinol…

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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)	3.42	9.42	-58.4	0	6	-1	79	354.382	5	↓ MOL2 SDF SMILES Flexibase

13420532

Analogs

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Popular Name: 4-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[6-(dimethylsulfamoyl)-3,4-…

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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)	2.34	6.95	-64.21	0	9	-1	116	447.489	7	↓ MOL2 SDF SMILES Flexibase

13420533

Analogs

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Popular Name: 3-methoxy-4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-(6-nitro-3,4-dihy…

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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)	2.99	9.75	-60.44	0	9	-1	125	385.352	6	↓ MOL2 SDF SMILES Flexibase

13420601

Analogs

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Popular Name: 3-methoxy-4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-(6-methoxy-3,4-di…

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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)	3.09	8.37	-59.39	0	7	-1	88	370.381	6	↓ MOL2 SDF SMILES Flexibase

13421807

Analogs

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Popular Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(3,4-dihydro-2H-quinolin-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)	3.38	9.45	-134.47	0	7	-2	110	353.33	5	↓ MOL2 SDF SMILES Flexibase

13422217

Analogs

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Popular Name: 4-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1R)-2-(3,4-dihydro-2H-quinol…

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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)	3.75	9.71	-134.36	0	7	-2	110	367.357	5	↓ MOL2 SDF SMILES Flexibase

13422218

Analogs

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Popular Name: 4-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1S)-2-(3,4-dihydro-2H-quinol…

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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)	3.75	9.69	-134.79	0	7	-2	110	367.357	5	↓ MOL2 SDF SMILES Flexibase

13422801

Analogs

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Popular Name: 4-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[6-(dimethylsulfamoyl)-3,4-…

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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)	2.67	7.32	-138.74	0	10	-2	147	460.464	7	↓ MOL2 SDF SMILES Flexibase

13422802

Analogs

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Popular Name: 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(6-nitro-3,4-dihydro-2H-qui…

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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)	3.32	10.12	-133.29	0	10	-2	156	398.327	6	↓ MOL2 SDF SMILES Flexibase

13422869

Analogs

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Popular Name: 4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(6-methoxy-3,4-dihydro-2H-q…

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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)	3.42	8.74	-134.12	0	8	-2	119	383.356	6	↓ MOL2 SDF SMILES Flexibase

13422990

Analogs

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Popular Name: 3,5-dichloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-(3,4-dihydro-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)	4.68	10.51	-48.3	0	5	-1	70	379.219	4	↓ MOL2 SDF SMILES Flexibase

13423331

Analogs

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Popular Name: 3,5-dichloro-4-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[(1R)-2-(3,4-dihy…

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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)	5.04	10.76	-48.76	0	5	-1	70	393.246	4	↓ MOL2 SDF SMILES Flexibase

13423332

Analogs

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Popular Name: 3,5-dichloro-4-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[(1S)-2-(3,4-dihy…

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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)	5.04	10.64	-48.38	0	5	-1	70	393.246	4	↓ MOL2 SDF SMILES Flexibase

58343487

Analogs

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Popular Name: 1-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxy-ethanone 1-(5-methylsulfonyl-3,4-dihydro-…

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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)	2.81	7.02	-22.13	0	5	0	64	345.42	4	↓ MOL2 SDF SMILES Flexibase

59017373

Analogs

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Popular Name: 2-(4-chlorophenoxy)-1-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(4-chlorophenoxy)-1-(7-fluoro-…

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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)	4.37	10.16	-16.02	0	3	0	30	319.763	3	↓ MOL2 SDF SMILES Flexibase

14006522

Analogs

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Popular Name: quinoline, 1,2,3,4-tetrahydro-1-[2-(2-methoxyphenoxy)-1-oxopropyl]- quinoline, 1,2,3,4-tetrahydro-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)	3.53	9.68	-17.61	0	4	0	39	311.381	4	↓ MOL2 SDF SMILES Flexibase

14006523

Analogs

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Popular Name: quinoline, 1,2,3,4-tetrahydro-1-[2-(2-methoxyphenoxy)-1-oxopropyl]- quinoline, 1,2,3,4-tetrahydro-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)	3.53	9.7	-17.41	0	4	0	39	311.381	4	↓ MOL2 SDF SMILES Flexibase

14015067

Analogs

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Popular Name: 2-[2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzamide 2-[2-[(2R)-2-methyl-3,4-dihydro-…

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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	7.71	-26.04	2	5	0	73	324.38	4	↓ MOL2 SDF SMILES Flexibase

14015070

Analogs

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Popular Name: 2-[2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethoxy]benzamide 2-[2-[(2S)-2-methyl-3,4-dihydro-…

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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	7.71	-26.05	2	5	0	73	324.38	4	↓ MOL2 SDF SMILES Flexibase

62878393

Analogs

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Popular Name: 4-[4-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]phenyl]butan-2-one 4-[4-[2-(8-methoxy-3,4-dihydro-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)	3.80	12.29	-17.52	0	5	0	56	367.445	7	↓ MOL2 SDF SMILES Flexibase

62879031

Analogs

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Popular Name: 4-[4-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]phenyl]butan-2-one 4-[4-[2-(6-fluoro-3,4-dihydro-2H…

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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)	3.94	11.78	-17.52	0	4	0	47	355.409	6	↓ MOL2 SDF SMILES Flexibase

62880930

Analogs

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Popular Name: 4-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethoxy]phenyl]butan-2-one 4-[4-[2-(8-fluoro-6-methyl-3,4-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)	4.31	12.56	-20.43	0	4	0	47	369.436	6	↓ MOL2 SDF SMILES Flexibase

62880941

Analogs

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Popular Name: (2R)-2-(3-acetylphenoxy)-1-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (2R)-2-(3-acetylphenoxy)-1-(6,8-…

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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)	4.02	10.58	-25.37	0	4	0	47	359.372	4	↓ MOL2 SDF SMILES Flexibase

62882740

Analogs

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Popular Name: (2R)-2-(3-acetylphenoxy)-1-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (2R)-2-(3-acetylphenoxy)-1-[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)	4.36	11.28	-22.6	0	5	0	56	389.398	6	↓ MOL2 SDF SMILES Flexibase

69187117

Analogs

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Popular Name: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenoxy)ethanone 1-(6-methyl-3,4-dihydro-2H-quino…

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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)	3.94	11.08	-17.33	0	6	0	75	326.352	4	↓ MOL2 SDF SMILES Flexibase

65732820

Analogs

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Popular Name: (2R)-2-(3,4-difluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (2R)-2-(3,4-difluorophenoxy)-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)	3.02	7.67	-20.09	0	5	0	64	395.427	4	↓ MOL2 SDF SMILES Flexibase

66016314

Analogs

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Popular Name: 2-(3-methoxy-4-nitro-phenoxy)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(3-methoxy-4-nitro-phenoxy)-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)	3.92	11.15	-20.23	0	7	0	85	356.378	5	↓ MOL2 SDF SMILES Flexibase

66018668

Analogs

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Popular Name: 2-(3-methoxy-4-nitro-phenoxy)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(3-methoxy-4-nitro-phenoxy)-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)	3.90	10.47	-17.34	0	7	0	85	356.378	5	↓ MOL2 SDF SMILES Flexibase

66024178

Analogs

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Popular Name: 1-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methoxy-4-nitro-phenoxy)ethanone 1-(6,8-difluoro-3,4-dihydro-2H-q…

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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)	3.73	10.65	-22.26	0	7	0	85	378.331	5	↓ MOL2 SDF SMILES Flexibase

40548653

Analogs

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Popular Name: 1-[(2S)-2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxamide 1-[(2S)-2-(2-cyanophenoxy)propan…

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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)	2.39	7.18	-23.12	2	6	0	96	349.39	4	↓ MOL2 SDF SMILES Flexibase

40548654

Analogs

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Popular Name: 1-[(2R)-2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxamide 1-[(2R)-2-(2-cyanophenoxy)propan…

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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)	2.39	7.21	-22.93	2	6	0	96	349.39	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 35593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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