ZINC 12

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ZINC Item

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12855101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(4-fluorophenyl)thiazol-4-yl]acetyl]BLAHcarbohydrazide N'-[2-[2-(4-fluorophenyl)thiazol…

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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)	4.43	10.28	-15.71	2	5	0	71	477.652	5	↓ MOL2 SDF SMILES Flexibase

13008451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-methyl-N-[2-(1-naphthylamino)-2-oxo-ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane (1'S,5'R)-N-methyl-N-[2-(1-napht…

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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)	4.87	12.58	-20.29	1	4	0	49	440.634	4	↓ MOL2 SDF SMILES Flexibase

24986507

Analogs

16597286
6251841
6251840

Draw Identity 99% 90% 80% 70%

Popular Name: (1'R,5'S)-N-(4-anilinophenyl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (1'R,5'S)-N-(4-anilinophenyl)spi…

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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)	5.98	11.96	-11.14	2	3	0	41	410.608	4	↓ MOL2 SDF SMILES Flexibase

14017261

Analogs

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Popular Name: (1'S,5'R)-N-(3-carbamoylphenyl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (1'S,5'R)-N-(3-carbamoylphenyl)s…

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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)	2.78	6.37	-25.95	3	4	0	72	362.52	3	↓ MOL2 SDF SMILES Flexibase

14229463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-(3-chloro-2,6-diethyl-phenyl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxam (1'S,5'R)-N-(3-chloro-2,6-diethy…

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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)	5.42	12.51	-7.87	1	2	0	29	410.048	4	↓ MOL2 SDF SMILES Flexibase

14229469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-allyl-N-(4-phenylthiazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxa (1'S,5'R)-N-allyl-N-(4-phenylthi…

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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)	5.61	14.63	-11.14	0	3	0	33	442.675	5	↓ MOL2 SDF SMILES Flexibase

14229475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-N-(3-methoxypropyl)spiro[1,3-dithiolane-2, (1'S,5'R)-N-(6-amino-1-isobutyl-…

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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)	2.60	7.36	-24.55	3	8	0	110	496.699	8	↓ MOL2 SDF SMILES Flexibase

14229481

Analogs

6145396

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	4.90	11.87	-15.37	1	4	0	55	405.585	5	↓ MOL2 SDF SMILES Flexibase

14229487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]spiro[1,3-dithiolane-2,8 (1'S,5'R)-N-[3-(morpholine-4-car…

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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)	3.69	10.97	-12.71	1	5	0	59	492.732	3	↓ MOL2 SDF SMILES Flexibase

14229496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbo (1'S,5'R)-N-[3-(2-oxopyrrolidin-…

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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)	3.33	10.69	-17.06	1	4	0	49	402.585	3	↓ MOL2 SDF SMILES Flexibase

14231681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[2-(2,4-dimethylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxa (1'S,5'R)-N-[2-(2,4-dimethylphen…

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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)	4.80	10.74	-11.6	1	3	0	38	391.602	5	↓ MOL2 SDF SMILES Flexibase

14231700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-1-[(1'S,5'R)-spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbonyl]piperidine-4-carbo N-phenyl-1-[(1'S,5'R)-spiro[1,3-…

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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)	4.11	11.43	-17.15	1	4	0	49	430.639	3	↓ MOL2 SDF SMILES Flexibase

14235924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	6.7	-12.11	2	5	0	67	358.529	4	↓ MOL2 SDF SMILES Flexibase

14235988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[[4-(morpholinomethyl)phenyl]methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-c (1'S,5'R)-N-[[4-(morpholinomethy…

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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)	3.34	8.8	-10.12	1	4	0	42	432.655	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	11.06	-46.78	2	4	1	43	433.663	5	↓ MOL2 SDF SMILES Flexibase

14239385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane (1'S,5'R)-N-[2-pyrazol-1-yl-5-(t…

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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)	4.75	12.55	-13.61	1	4	0	47	453.555	4	↓ MOL2 SDF SMILES Flexibase

14242081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[(3-fluoro-4-methyl-phenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-car (1'S,5'R)-N-[(3-fluoro-4-methyl-…

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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)	4.23	10.43	-11.06	1	2	0	29	365.539	3	↓ MOL2 SDF SMILES Flexibase

14245800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-spiro[1,3-dithiolane-2,8'-bicyclo[3. (1'S,5'R)-N-[(7-chloro-4-oxo-3H-…

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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)	4.12	11.59	-19.63	1	5	0	66	464.056	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.54	-39.54	0	5	-1	69	463.048	4	↓ MOL2 SDF SMILES Flexibase

14248984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N-[2-[(3,4-dichlorophenyl)amino]-2-oxo-ethyl]-N-methyl-spiro[1,3-dithiolane-2,8'-bicyclo[3 (1'S,5'R)-N-[2-[(3,4-dichlorophe…

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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)	4.99	11.14	-20.45	1	4	0	49	459.464	4	↓ MOL2 SDF SMILES Flexibase

14250152

Analogs

14250154

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chlorophenyl)-2-[4-[(1'R,5'S)-spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbonyl] (2S)-2-(4-chlorophenyl)-2-[4-[(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)	3.42	8.47	-15.78	2	5	0	67	480.099	4	↓ MOL2 SDF SMILES Flexibase

14250154

Analogs

14250152

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chlorophenyl)-2-[4-[(1'R,5'S)-spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbonyl] (2R)-2-(4-chlorophenyl)-2-[4-[(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)	3.42	8.45	-15.31	2	5	0	67	480.099	4	↓ MOL2 SDF SMILES Flexibase

14251661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'R,5'S)-N-(1-adamantyl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (1'R,5'S)-N-(1-adamantyl)spiro[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)	5.22	10.98	-10.56	1	2	0	29	377.619	2	↓ MOL2 SDF SMILES Flexibase

14252767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1'S,5'R)-N'-[2-(4-tert-butylphenoxy)acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbo (1'S,5'R)-N'-[2-(4-tert-butylphe…

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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)	4.76	11.37	-14.38	2	5	0	67	448.654	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107963
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 = 107963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107963&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": "107963"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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