ZINC 12

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	10.89	-70.66	2	5	1	54	434.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	8.73	-23.22	1	5	0	53	433.474	6	↓ MOL2 SDF SMILES Flexibase

22683040

Analogs

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Popular Name: 1-(2,4-difluorobenzoyl)-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide 1-(2,4-difluorobenzoyl)-N-[(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)	2.79	10.61	-63.1	2	5	1	54	434.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	8.51	-26.09	1	5	0	53	433.474	6	↓ MOL2 SDF SMILES Flexibase

22684718

Analogs

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Popular Name: 1-(2,4-difluorobenzoyl)-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide 1-(2,4-difluorobenzoyl)-N-[(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)	3.57	11.72	-66.95	2	5	1	54	444.546	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.37	-20.52	1	5	0	53	443.538	7	↓ MOL2 SDF SMILES Flexibase

22684722

Analogs

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Popular Name: 1-(2,4-difluorobenzoyl)-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide 1-(2,4-difluorobenzoyl)-N-[(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)	3.57	12.22	-66.86	2	5	1	54	444.546	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	10.1	-22.92	1	5	0	53	443.538	7	↓ MOL2 SDF SMILES Flexibase

22701030

Analogs

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Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide N-[(2R)-2-diethylamino-2-(3-meth…

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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)	3.44	11.29	-63.37	2	6	1	63	474.572	9	↓ MOL2 SDF SMILES Flexibase

22701032

Analogs

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Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide N-[(2S)-2-diethylamino-2-(3-meth…

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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)	3.44	11.21	-62.49	2	6	1	63	474.572	9	↓ MOL2 SDF SMILES Flexibase

13259866

Analogs

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Popular Name: (2S)-2-[[1-(4-chlorobenzoyl)piperidine-4-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[1-(4-chlorobenzoyl)pipe…

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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)	1.04	9.93	-63.85	1	6	-1	90	413.881	6	↓ MOL2 SDF SMILES Flexibase

13259876

Analogs

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Popular Name: (2S)-2-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[1-(2-methylbenzoyl)pipe…

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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)	0.77	10.05	-63.77	1	6	-1	90	393.463	6	↓ MOL2 SDF SMILES Flexibase

13259927

Analogs

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Popular Name: (2S)-2-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[1-(4-bromobenzoyl)piper…

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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)	1.17	10.04	-63.72	1	6	-1	90	458.332	6	↓ MOL2 SDF SMILES Flexibase

22752986

Analogs

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Popular Name: N-[(2R)-2-diethylamino-2-phenyl-ethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide N-[(2R)-2-diethylamino-2-phenyl-…

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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	12.08	-62.98	2	5	1	54	444.546	8	↓ MOL2 SDF SMILES Flexibase

22752992

Analogs

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Popular Name: N-[(2S)-2-diethylamino-2-phenyl-ethyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide N-[(2S)-2-diethylamino-2-phenyl-…

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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	11.68	-60.33	2	5	1	54	444.546	8	↓ MOL2 SDF SMILES Flexibase

13426755

Analogs

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Popular Name: (2S)-2-[[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-(2-cyanoethyl)amino]-3-phenyl-propanoic (2S)-2-[[1-(4-chlorobenzoyl)pipe…

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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)	0.74	12.28	-42.64	0	7	-1	105	466.945	8	↓ MOL2 SDF SMILES Flexibase

13426776

Analogs

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Popular Name: (2S)-2-[2-cyanoethyl-[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-[1-(2-methy…

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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)	0.47	12.6	-43.26	0	7	-1	105	446.527	8	↓ MOL2 SDF SMILES Flexibase

13426777

Analogs

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Popular Name: (2S)-2-[2-cyanoethyl-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-[1-(4-fluor…

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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)	0.23	11.83	-42.89	0	7	-1	105	450.49	8	↓ MOL2 SDF SMILES Flexibase

57910400

Analogs

39637571
39637572
39637595
39637596
39637613

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-difluorobenzoyl)-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide 1-(2,4-difluorobenzoyl)-N-[2-(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)	2.98	9.45	-20.28	1	4	0	49	390.405	5	↓ MOL2 SDF SMILES Flexibase

14252637

Analogs

14252640

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide N-[(2R)-2-dimethylamino-2-(3-flu…

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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)	2.70	10.92	-62.23	2	5	1	54	416.492	6	↓ MOL2 SDF SMILES Flexibase

14252640

Analogs

14252637

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide N-[(2S)-2-dimethylamino-2-(3-flu…

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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)	2.70	10.5	-56.5	2	5	1	54	416.492	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12450
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 = 12450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12450&filter.purchasability=annotated

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<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": "12450"        

    });
</script>

ZINC 12

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