ZINC 12

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ZINC Item

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10513579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[2-(7-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)acetyl]amino-benzamide N-allyl-2-[2-(7-chloro-2,5-dioxa…

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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	-1.32	-14.09	2	6	0	76	386.835	6	↓ MOL2 SDF SMILES Flexibase

12678046

Analogs

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Popular Name: 2-(7-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)-N-[3-(dimethylsulfamoyl)phenyl]-acetamide 2-(7-chloro-2,5-dioxabicyclo[4.4…

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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)	2.52	4.87	-23.78	1	7	0	85	410.879	5	↓ MOL2 SDF SMILES Flexibase

13258485

Analogs

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Popular Name: 2-[[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoyl]amino]acetic 2-[[4-[[2-(5-chloro-2,3-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)	0.76	5.11	-57.43	2	8	-1	117	403.798	6	↓ MOL2 SDF SMILES Flexibase

13258735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-4-methyl-benzoic 3-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	3.52	7.33	-71.74	1	6	-1	88	360.773	4	↓ MOL2 SDF SMILES Flexibase

13259606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 3-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	3.12	6.51	-71.4	1	6	-1	88	346.746	4	↓ MOL2 SDF SMILES Flexibase

13259824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 4-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	3.14	6.51	-63.02	1	6	-1	88	346.746	4	↓ MOL2 SDF SMILES Flexibase

13260309

Analogs

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Popular Name: 5-chloro-2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 5-chloro-2-[[2-(5-chloro-2,3-dih…

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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)	3.93	7.31	-46.82	1	6	-1	88	381.191	4	↓ MOL2 SDF SMILES Flexibase

13260498

Analogs

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Popular Name: 5-bromo-2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 5-bromo-2-[[2-(5-chloro-2,3-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)	4.06	7.41	-46.8	1	6	-1	88	425.642	4	↓ MOL2 SDF SMILES Flexibase

13261053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-4,5-dimethoxy-benzoic 2-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	2.90	6.1	-49.92	1	8	-1	106	406.798	6	↓ MOL2 SDF SMILES Flexibase

13261266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-methoxy-benzoic 5-chloro-4-[[2-(5-chloro-2,3-dih…

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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)	3.82	7.2	-61.17	1	7	-1	97	411.217	5	↓ MOL2 SDF SMILES Flexibase

13261485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 2-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	3.28	6.87	-50.88	1	6	-1	88	346.746	4	↓ MOL2 SDF SMILES Flexibase

22753840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxy-phenyl]acetamide 2-(5-chloro-2,3-dihydro-1,4-benz…

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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	6.36	-16.75	1	6	0	66	399.777	6	↓ MOL2 SDF SMILES Flexibase

13404594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-(5-chloro-2,3-dihyd…

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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	7.72	-64.04	1	6	-1	88	372.784	5	↓ MOL2 SDF SMILES Flexibase

13425884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 4-chloro-2-[[2-(5-chloro-2,3-dih…

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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)	3.93	7.39	-46.19	1	6	-1	88	381.191	4	↓ MOL2 SDF SMILES Flexibase

13426150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzoic 4-chloro-3-[[2-(5-chloro-2,3-dih…

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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	7.14	-62.44	1	6	-1	88	381.191	4	↓ MOL2 SDF SMILES Flexibase

13426431

Analogs

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Popular Name: 5-[[2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]benzene-1,3-dicarboxylic 5-[[2-(8-chloro-2,3-dihydro-1,4-…

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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)	2.98	6.12	-126.45	1	8	-2	128	389.747	5	↓ MOL2 SDF SMILES Flexibase

13428620

Analogs

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Popular Name: 2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-4-fluoro-benzoic 2-[[2-(5-chloro-2,3-dihydro-1,4-…

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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)	3.42	6.94	-45.91	1	6	-1	88	364.736	4	↓ MOL2 SDF SMILES Flexibase

14555517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromo-5-chloro-2-methoxy-phenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide N-(3-bromo-5-chloro-2-methoxy-ph…

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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	7.04	-11.99	1	5	0	57	412.667	4	↓ MOL2 SDF SMILES Flexibase

5200292

Analogs

34939579

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-N-[4-(ethyl-isopropyl-amino)phenyl]-acetamide 2-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	3.58	0.32	-13.86	1	5	0	50	354.45	6	↓ MOL2 SDF SMILES Flexibase

66441000

Analogs

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Popular Name: 5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propanoyl]amino]-2-methyl-benzamide 5-[[2-(2,3-dihydro-1,4-benzodiox…

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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	4.75	-17.07	3	6	0	91	354.406	4	↓ MOL2 SDF SMILES Flexibase

41789079

Analogs

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Popular Name: 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide 2-(5-chloro-2,3-dihydro-1,4-benz…

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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)	1.99	2.53	-23.82	3	7	0	108	396.852	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10050
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 = 10050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10050&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": "10050"        

    });
</script>

ZINC 12

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