ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11990279

Analogs

16810059
54219797
954828
6007680

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-hydroxyphenyl)methyleneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-[(2-hydroxyphenyl)methyle…

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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)	3.84	7.73	-18.54	2	7	0	97	410.499	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.51	-61.47	1	7	-1	99	409.491	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	8.06	-48.46	3	7	1	98	411.507	4	↓ MOL2 SDF SMILES Flexibase

1783427

Analogs

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Popular Name: N-[(E)-(2-chloro-6-fluoro-benzylidene)amino]-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiophen N-[(E)-(2-chloro-6-fluoro-benzyl…

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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)	4.28	-0.36	-23.77	1	6	0	76	432.908	4	↓ MOL2 SDF SMILES Flexibase

1783434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E)-(2-chloro-6-fluoro-benzylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiophen N-[(E)-(2-chloro-6-fluoro-benzyl…

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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)	4.28	-0.36	-23.73	1	6	0	76	432.908	4	↓ MOL2 SDF SMILES Flexibase

1783640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl)-N-[(E)-(3-methoxy-4-propoxy-be (2R)-2-(4-keto-5,6,7,8-tetrahydr…

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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)	3.95	-1.17	-21.04	1	8	0	94	468.579	8	↓ MOL2 SDF SMILES Flexibase

1783643

Analogs

31858923
31858925

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl)-N-[(E)-(3-methoxy-4-propoxy-be (2S)-2-(4-keto-5,6,7,8-tetrahydr…

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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)	3.95	-1.18	-20.96	1	8	0	94	468.579	8	↓ MOL2 SDF SMILES Flexibase

1783647

Analogs

31858923
31858925

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(4-butoxy-3-methoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d] (2R)-N-[(E)-(4-butoxy-3-methoxy-…

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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)	4.51	-1.05	-20.97	1	8	0	94	482.606	9	↓ MOL2 SDF SMILES Flexibase

1783649

Analogs

31858923
31858925

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(4-butoxy-3-methoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d] (2S)-N-[(E)-(4-butoxy-3-methoxy-…

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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)	4.51	-1.06	-20.93	1	8	0	95	482.606	9	↓ MOL2 SDF SMILES Flexibase

1783656

Analogs

31858911
31858913

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(3,4-dichlorobenzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2S)-N-[(E)-(3,4-dichlorobenzyli…

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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)	4.71	-1.9	-17.97	1	6	0	76	449.363	4	↓ MOL2 SDF SMILES Flexibase

1783658

Analogs

31858911
31858913

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(3,4-dichlorobenzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2R)-N-[(E)-(3,4-dichlorobenzyli…

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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)	4.71	-1.89	-18.03	1	6	0	76	449.363	4	↓ MOL2 SDF SMILES Flexibase

1783681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(3-ethoxy-4-hydroxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d] (2R)-N-[(E)-(3-ethoxy-4-hydroxy-…

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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	-3.2	-21.11	2	8	0	105	440.525	6	↓ MOL2 SDF SMILES Flexibase

1783684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(3-ethoxy-4-hydroxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d] (2S)-N-[(E)-(3-ethoxy-4-hydroxy-…

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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	-3.2	-21.18	2	8	0	105	440.525	6	↓ MOL2 SDF SMILES Flexibase

1783686

Analogs

31829127

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrobenzylidene)ami (2S)-2-(4-keto-5,6,7,8-tetrahydr…

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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	-1.1	-23.52	1	9	0	122	425.47	5	↓ MOL2 SDF SMILES Flexibase

1783688

Analogs

31829127

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrobenzylidene)ami (2R)-2-(4-keto-5,6,7,8-tetrahydr…

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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	-1.2	-23.17	1	9	0	122	425.47	5	↓ MOL2 SDF SMILES Flexibase

1783690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(3-bromo-4,5-dimethoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-[(E)-(3-bromo-4,5-dimetho…

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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)	4.01	-1.8	-22.53	1	8	0	94	519.421	6	↓ MOL2 SDF SMILES Flexibase

1783695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(3-bromo-4,5-dimethoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2R)-N-[(E)-(3-bromo-4,5-dimetho…

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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)	4.01	-1.9	-22.29	1	8	0	94	519.421	6	↓ MOL2 SDF SMILES Flexibase

1783703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(3,4-diethoxybenzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2R)-N-[(E)-(3,4-diethoxybenzyli…

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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	-1.24	-21.05	1	8	0	94	468.579	8	↓ MOL2 SDF SMILES Flexibase

1783705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(3,4-diethoxybenzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid (2S)-N-[(E)-(3,4-diethoxybenzyli…

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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	-1.24	-21.03	1	8	0	94	468.579	8	↓ MOL2 SDF SMILES Flexibase

1783712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(4-isopropoxy-3-methoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2, (2R)-N-[(E)-(4-isopropoxy-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)	3.81	10.5	-21	1	8	0	95	468.579	7	↓ MOL2 SDF SMILES Flexibase

1783714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(4-isopropoxy-3-methoxy-benzylidene)amino]-2-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2, (2S)-N-[(E)-(4-isopropoxy-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)	3.81	10.51	-21.01	1	8	0	95	468.579	7	↓ MOL2 SDF SMILES Flexibase

1783801

Analogs

31783261
31783265
1239130

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]-N-[(E)-p-anisyli (2S)-2-[(7S)-4-keto-7-methyl-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)	3.96	-1.33	-18.73	1	7	0	85	424.526	5	↓ MOL2 SDF SMILES Flexibase

1783808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]-N-[(E)-(3-methox (2S)-2-[(7R)-4-keto-7-methyl-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)	4.42	-0.81	-20.57	1	8	0	94	482.606	8	↓ MOL2 SDF SMILES Flexibase

1783809

Analogs

31858923
31858925

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(4-butoxy-3-methoxy-benzylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzoth (2S)-N-[(E)-(4-butoxy-3-methoxy-…

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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	-0.69	-20.54	1	8	0	94	496.633	9	↓ MOL2 SDF SMILES Flexibase

1783812

Analogs

31783199
31783203
31783207

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(E)-(3,4-dichlorobenzylidene)amino]-2-[(7S)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothiopheno (2S)-N-[(E)-(3,4-dichlorobenzyli…

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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)	5.18	-1.53	-17.55	1	6	0	76	463.39	4	↓ MOL2 SDF SMILES Flexibase

1783821

Analogs

2614563
2614565

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(5-bromo-2-ethoxy-benzylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydrobenzothio (2R)-N-[(E)-(5-bromo-2-ethoxy-be…

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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)	5.07	-1.69	-17.92	1	7	0	85	517.449	6	↓ MOL2 SDF SMILES Flexibase

1783824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(E)-(4-isopropoxy-3-methoxy-benzylidene)amino]-2-[(7R)-4-keto-7-methyl-5,6,7,8-tetrahydroben (2R)-N-[(E)-(4-isopropoxy-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)	4.29	-0.6	-20.67	1	8	0	94	482.606	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65922
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 = 65922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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