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ZINC Item

Suppliers, Protomers, & Similar Substances

62851956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone [(3S)-3-ethyl-3-piperidyl]-[(2S)…

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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	7.4	-42.53	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62851957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone [(3R)-3-ethyl-3-piperidyl]-[(2S)…

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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	8.45	-40.88	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62851958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone [(3S)-3-ethyl-3-piperidyl]-[(2R)…

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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	7.63	-37.04	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62851959

Analogs

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Popular Name: [(3R)-3-ethyl-3-piperidyl]-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone [(3R)-3-ethyl-3-piperidyl]-[(2R)…

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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	8.09	-38.31	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62851960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(2R)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.71	-36.68	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62851961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(2S)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.32	-38.22	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62851962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(2R)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.37	-37.71	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62851963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(2S)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.56	-36.68	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62852763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[(3S)-3-ethyl-3-piperidyl]methanone 3,4-dihydro-2H-quinolin-1-yl-[(3…

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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	7.63	-37	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

62852764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[(3R)-3-ethyl-3-piperidyl]methanone 3,4-dihydro-2H-quinolin-1-yl-[(3…

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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	7.82	-38.68	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

62852765

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.32	6.99	-36.95	2	3	1	37	259.373	1	↓ MOL2 SDF SMILES Flexibase

62852766

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.32	6.98	-37.29	2	3	1	37	259.373	1	↓ MOL2 SDF SMILES Flexibase

62852767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[(3S)-3-propyl-3-piperidyl]methanone 3,4-dihydro-2H-quinolin-1-yl-[(3…

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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	8.35	-37.69	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

62852768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[(3R)-3-propyl-3-piperidyl]methanone 3,4-dihydro-2H-quinolin-1-yl-[(3…

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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	8.58	-39.7	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

62852856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone [(3S)-3-ethyl-3-piperidyl]-(6-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)	3.08	8.3	-36.93	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62852857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone [(3R)-3-ethyl-3-piperidyl]-(6-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)	3.08	8.49	-38.59	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62852858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(3R)-3-methyl-3-piperidyl]methanone (6-methyl-3,4-dihydro-2H-quinoli…

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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	7.71	-37.53	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62852859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(3S)-3-methyl-3-piperidyl]methanone (6-methyl-3,4-dihydro-2H-quinoli…

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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	7.85	-36.54	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62857870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3S)-3-methyl-3-piperidyl]methanone (8-methoxy-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)	2.33	7.96	-35.85	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62857871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3R)-3-methyl-3-piperidyl]methanone (8-methoxy-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)	2.33	7.92	-37.22	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62859382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3S)-3-methyl-3-piperidyl]methanone (6-methoxy-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)	2.36	6.29	-38.87	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62859383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3R)-3-methyl-3-piperidyl]methanone (6-methoxy-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)	2.36	6.25	-39.38	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62859518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone [(3S)-3-ethyl-3-piperidyl]-(8-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)	3.06	8.3	-46.21	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62859519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone [(3R)-3-ethyl-3-piperidyl]-(8-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)	3.06	8.42	-42.58	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62859520

Analogs

40856209
40856210

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(3R)-3-methyl-3-piperidyl]methanone (8-methyl-3,4-dihydro-2H-quinoli…

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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)	2.72	7.68	-37.9	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62859521

Analogs

40856209
40856210

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[(3S)-3-methyl-3-piperidyl]methanone (8-methyl-3,4-dihydro-2H-quinoli…

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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)	2.72	7.44	-36.67	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

67171896

Analogs

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Popular Name: 1-[(3S)-3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-1-piperidyl]-2,2-dimethyl-propan-1 1-[(3S)-3-(5-chloro-8-fluoro-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)	4.44	10.01	-18.25	0	4	0	41	380.891	2	↓ MOL2 SDF SMILES Flexibase

67171897

Analogs

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Popular Name: 1-[(3R)-3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-1-piperidyl]-2,2-dimethyl-propan-1 1-[(3R)-3-(5-chloro-8-fluoro-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)	4.44	10.05	-17.13	0	4	0	41	380.891	2	↓ MOL2 SDF SMILES Flexibase

37839066

Analogs

36754919
8783039

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3R)-3-piperidyl]methanone (8-methoxy-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)	2.09	7.64	-45.43	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase

37839067

Analogs

36754919
8783039

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[(3S)-3-piperidyl]methanone (8-methoxy-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)	2.09	7.65	-45.23	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase

67976575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxamide (3R)-3-(3,4-dihydro-2H-quinoline…

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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)	1.95	5.46	-12.22	2	5	0	67	287.363	1	↓ MOL2 SDF SMILES Flexibase

67976578

Analogs

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Popular Name: (3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxamide (3S)-3-(3,4-dihydro-2H-quinoline…

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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)	1.95	5.4	-12.17	2	5	0	67	287.363	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 184725
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 = 184725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=184725&filter.purchasability=annotated

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