ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

57938594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N,N-dicyclohexyl-acetamide 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-0.72	10.02	-33.08	0	4	1	24	334.528	4	↓ MOL2 SDF SMILES Flexibase

57938600

Analogs

6317452

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diallyl-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide N,N-diallyl-2-(4-aza-1-azoniabic…

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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)	-3.24	6.35	-32.56	0	4	1	24	250.366	6	↓ MOL2 SDF SMILES Flexibase

57938614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-methylphenoxy)ethyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[2-(3-methylphenoxy)ethyl]-4-a…

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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)	-1.77	7.21	-32.14	0	3	1	12	247.362	4	↓ MOL2 SDF SMILES Flexibase

57938626

Analogs

19933510

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-tert-butylphenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(4-tert-butylphenyl)methyl]-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)	-0.58	8.78	-30.56	0	2	1	3	259.417	3	↓ MOL2 SDF SMILES Flexibase

57938627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-fluorophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(3-fluorophenyl)methyl]-4-aza…

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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)	-2.15	6.53	-34.5	0	2	1	3	221.299	2	↓ MOL2 SDF SMILES Flexibase

57938660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-benzyl-N-ethyl-propanamide (2R)-2-(4-aza-1-azoniabicyclo[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)	-2.39	8.16	-31.26	0	4	1	24	302.442	5	↓ MOL2 SDF SMILES Flexibase

57938661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-benzyl-N-ethyl-propanamide (2S)-2-(4-aza-1-azoniabicyclo[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)	-2.39	8.27	-30.96	0	4	1	24	302.442	5	↓ MOL2 SDF SMILES Flexibase

57938666

Analogs

36171896
36194968
45699682
34981401
34988631

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(4-ethoxyphenyl)ethanone 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-2.30	6.91	-37.24	0	4	1	30	275.372	5	↓ MOL2 SDF SMILES Flexibase

57938670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-propyl-pyrrol-3-yl)ethanone 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-2.50	9.04	-30.55	0	4	1	25	290.431	5	↓ MOL2 SDF SMILES Flexibase

57938671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)ethanone 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-1.73	10.35	-30.43	0	4	1	25	318.485	6	↓ MOL2 SDF SMILES Flexibase

57938673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,5-dimethylphenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(2,5-dimethylphenyl)methyl]-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)	-1.46	7.38	-30.55	0	2	1	3	231.363	2	↓ MOL2 SDF SMILES Flexibase

57938679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[2-(2,5-dichlorophenyl)sulfany…

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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)	-0.54	8.89	-34.47	0	2	1	3	318.293	4	↓ MOL2 SDF SMILES Flexibase

57938698

Analogs

39318907
39971519

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-fluorophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(4-fluorophenyl)methyl]-4-aza…

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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)	-2.12	6.53	-35.94	0	2	1	3	221.299	2	↓ MOL2 SDF SMILES Flexibase

57938708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(o-tolylmethyl)-4-aza-1-azoniabicyclo[2.2.2]octane 1-(o-tolylmethyl)-4-aza-1-azonia…

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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)	-1.89	6.72	-30.49	0	2	1	3	217.336	2	↓ MOL2 SDF SMILES Flexibase

60511406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[[1-[4-(difluoromethoxy)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)	-2.91	5.02	-39.59	0	7	1	56	337.354	5	↓ MOL2 SDF SMILES Flexibase

60511407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[[1-[4-chloro-2-(trifluorometh…

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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)	-1.81	7.02	-46.34	0	6	1	47	373.79	4	↓ MOL2 SDF SMILES Flexibase

60511408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[[1-(2,6-dimethylphenyl)tetraz…

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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)	-2.30	6.46	-36.6	0	6	1	47	299.402	3	↓ MOL2 SDF SMILES Flexibase

68922502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-N,N-dimethyl-benzenesulfonamide 3-(4-aza-1-azoniabicyclo[2.2.2]o…

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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	4.41	-42.55	0	5	1	41	310.443	4	↓ MOL2 SDF SMILES Flexibase

55051080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[[1-[4-(trifluoromethyl)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)	-2.63	6.45	-42.81	0	6	1	47	339.345	4	↓ MOL2 SDF SMILES Flexibase

55051081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-N-phenyl-benzamide 3-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-1.42	8.45	-38.05	1	4	1	32	322.432	4	↓ MOL2 SDF SMILES Flexibase

55051083

Analogs

19722513

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-N-(2-furylmethyl)benzamide 3-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-2.46	6.7	-37.47	1	5	1	45	326.42	5	↓ MOL2 SDF SMILES Flexibase

55051186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(9H-fluoren-2-yl)ethanone 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-0.86	10.78	-39.45	0	3	1	20	319.428	3	↓ MOL2 SDF SMILES Flexibase

41466571

Analogs

16442020

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-phenoxyphenyl)acetamide 2-(4-aza-1-azoniabicyclo[2.2.2]o…

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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)	-1.35	7.99	-39.65	1	5	1	42	338.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.35	10.5	-112.48	2	5	2	43	339.439	5	↓ MOL2 SDF SMILES Flexibase

49394250

Analogs

21814837

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-fluoro-phenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(5-bromo-2-fluoro-phenyl)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)	-1.39	6.99	-30.7	0	2	1	3	300.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.39	9.5	-105.44	1	2	2	4	301.203	2	↓ MOL2 SDF SMILES Flexibase

49394253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-thienyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane 1-[(5-bromo-2-thienyl)methyl]-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)	-1.45	6.44	-33.86	0	2	1	3	288.234	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.45	8.95	-109.85	1	2	2	4	289.242	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43169
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 = 43169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=43169&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": "43169"        

    });
</script>

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