ZINC 12

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ZINC Item

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14244767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-iodobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3-iodobenzoyl)-5,6-dihydro-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)	3.54	7.46	-9.34	2	4	0	58	412.252	3	↓ MOL2 SDF SMILES Flexibase

15938178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3,5-difluorobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3,5-difluorobenzoyl)-5,6-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)	2.74	6.5	-7.82	2	4	0	58	322.336	3	↓ MOL2 SDF SMILES Flexibase

15938183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-bromo-5-methoxy-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2-bromo-5-methoxy-benzoyl)-5…

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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)	3.27	6.29	-9.93	2	5	0	67	395.278	4	↓ MOL2 SDF SMILES Flexibase

15938365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-methylsulfonylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(4-methylsulfonylbenzoyl)-5,6…

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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	3.91	-16.73	2	6	0	92	364.448	4	↓ MOL2 SDF SMILES Flexibase

15938523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbonylamino)carbamoyl]-N-isopropyl-benzenesulfonamide 4-[(5,6-dihydro-4H-cyclopenta[d]…

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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)	2.22	4.03	-14.09	3	7	0	104	407.517	6	↓ MOL2 SDF SMILES Flexibase

15938524

Analogs

17445536
45616859

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	8.62	-11.11	2	9	0	130	403.416	7	↓ MOL2 SDF SMILES Flexibase

15938573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(5-bromo-2-fluoro-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(5-bromo-2-fluoro-benzoyl)-5,…

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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)	3.38	7.07	-9.99	2	4	0	58	383.242	3	↓ MOL2 SDF SMILES Flexibase

15938687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-isopentyloxy-3-methoxy-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(4-isopentyloxy-3-methoxy-ben…

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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)	3.78	8.61	-11.13	2	6	0	77	402.516	8	↓ MOL2 SDF SMILES Flexibase

15938699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-[3-(trifluoromethyl)benzoyl]-…

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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)	3.35	7.37	-10.4	2	4	0	58	354.353	4	↓ MOL2 SDF SMILES Flexibase

15938702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-chloro-2-nitro-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(4-chloro-2-nitro-benzoyl)-5,…

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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)	3.05	8.54	-14.66	2	7	0	104	365.798	4	↓ MOL2 SDF SMILES Flexibase

15938715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,4-dichlorobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2,4-dichlorobenzoyl)-5,6-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)	3.76	7.39	-8.87	2	4	0	58	355.246	3	↓ MOL2 SDF SMILES Flexibase

15938717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3,4-dichlorobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3,4-dichlorobenzoyl)-5,6-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)	3.76	7.33	-8.87	2	4	0	58	355.246	3	↓ MOL2 SDF SMILES Flexibase

15938733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-bromobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3-bromobenzoyl)-5,6-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)	3.27	6.98	-9.52	2	4	0	58	365.252	3	↓ MOL2 SDF SMILES Flexibase

15938768

Analogs

17445442

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-isopropylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(4-isopropylbenzoyl)-5,6-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)	3.99	8.28	-8.69	2	4	0	58	328.437	4	↓ MOL2 SDF SMILES Flexibase

15938782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-(difluoromethoxy)benzoyl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-[3-(difluoromethoxy)benzoyl]-…

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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)	3.07	5.95	-11.43	2	5	0	67	352.362	5	↓ MOL2 SDF SMILES Flexibase

15938790

Analogs

17445530
5938380

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-cyanobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(4-cyanobenzoyl)-5,6-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)	2.24	6.78	-11.13	2	5	0	82	311.366	3	↓ MOL2 SDF SMILES Flexibase

15938794

Analogs

15938835

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2-methylbenzoyl)-5,6-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)	2.88	7.04	-8.83	2	4	0	58	300.383	3	↓ MOL2 SDF SMILES Flexibase

15938796

Analogs

17445493

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,3-dichlorobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2,3-dichlorobenzoyl)-5,6-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)	3.74	7.34	-11	2	4	0	58	355.246	3	↓ MOL2 SDF SMILES Flexibase

15938801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,4-dimethoxybenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2,4-dimethoxybenzoyl)-5,6-di…

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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)	3.07	6.23	-12.55	2	6	0	77	346.408	5	↓ MOL2 SDF SMILES Flexibase

15938803

Analogs

17445455
17445570

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3,5-dimethylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3,5-dimethylbenzoyl)-5,6-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)	3.31	7.7	-9.09	2	4	0	58	314.41	3	↓ MOL2 SDF SMILES Flexibase

15938831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(5-bromo-2-chloro-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(5-bromo-2-chloro-benzoyl)-5,…

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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)	3.90	7.5	-8.54	2	4	0	58	399.697	3	↓ MOL2 SDF SMILES Flexibase

15938835

Analogs

15938794

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,3-dimethylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2,3-dimethylbenzoyl)-5,6-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)	3.28	7.61	-8.82	2	4	0	58	314.41	3	↓ MOL2 SDF SMILES Flexibase

15938888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-fluorobenzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(3-fluorobenzoyl)-5,6-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)	2.62	6.43	-10.12	2	4	0	58	304.346	3	↓ MOL2 SDF SMILES Flexibase

15938890

Analogs

17445541

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-(difluoromethoxy)benzoyl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-[4-(difluoromethoxy)benzoyl]-…

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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	5.97	-10.89	2	5	0	67	352.362	5	↓ MOL2 SDF SMILES Flexibase

15938921

Analogs

6993257

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-methyl-3-nitro-benzoyl)-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-(2-methyl-3-nitro-benzoyl)-5,…

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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	7.55	-12.8	2	7	0	104	345.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 237995
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 = 237995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=237995&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": "237995"        

    });
</script>

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