ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41550631

Analogs

41550648
41550651
41550923

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-methoxy-2-oxo-chromene-4-carboxamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.51	9.37	-11.21	1	6	0	92	380.425	3	↓ MOL2 SDF SMILES Flexibase

41550642

Analogs

41550645
41550654

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-methoxy-2-oxo-chromene-4-carbox N-[(6R)-3-carbamoyl-6-methyl-4,5…

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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	6.27	-13.42	3	7	0	112	412.467	4	↓ MOL2 SDF SMILES Flexibase

41550645

Analogs

41550654
41550642

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-methoxy-2-oxo-chromene-4-carbox N-[(6S)-3-carbamoyl-6-methyl-4,5…

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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	6.27	-13.48	3	7	0	112	412.467	4	↓ MOL2 SDF SMILES Flexibase

41550648

Analogs

41550651
41550631

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-methoxy-2-oxo-chromene-4-carboxamid N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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)	3.98	9.99	-10.96	1	6	0	92	394.452	3	↓ MOL2 SDF SMILES Flexibase

41550651

Analogs

41550631
41550648

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-methoxy-2-oxo-chromene-4-carboxamid N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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)	3.98	9.99	-10.94	1	6	0	92	394.452	3	↓ MOL2 SDF SMILES Flexibase

41550654

Analogs

41550642
41550645

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-methoxy-2-oxo-chromene-4-carboxamide N-(3-carbamoyl-4,5,6,7-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)	2.57	5.66	-13.72	3	7	0	112	398.44	4	↓ MOL2 SDF SMILES Flexibase

41550722

Analogs

41643639

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.58	9.72	-12.14	1	7	0	95	413.451	5	↓ MOL2 SDF SMILES Flexibase

41551037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methoxy-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-oxo-chromene-4-carboxamide 7-methoxy-N-[3-(methylcarbamoyl)…

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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)	2.95	7.14	-13.68	2	7	0	98	412.467	4	↓ MOL2 SDF SMILES Flexibase

41551560

Analogs

41551578
41551581
41551937

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-isopropoxy-2-oxo-chromene-4-carboxamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.25	10.94	-9.85	1	6	0	92	408.479	4	↓ MOL2 SDF SMILES Flexibase

41551572

Analogs

41551575
41551583
41643594
41643595

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-isopropoxy-2-oxo-chromene-4-car N-[(6R)-3-carbamoyl-6-methyl-4,5…

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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)	3.79	7.83	-12.24	3	7	0	112	440.521	5	↓ MOL2 SDF SMILES Flexibase

41551575

Analogs

41551583
41643594
41643595
41551572

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-isopropoxy-2-oxo-chromene-4-car N-[(6S)-3-carbamoyl-6-methyl-4,5…

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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)	3.79	7.83	-12.34	3	7	0	112	440.521	5	↓ MOL2 SDF SMILES Flexibase

41551578

Analogs

41551581
41551560

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-isopropoxy-2-oxo-chromene-4-carboxa N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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)	4.72	11.57	-10.49	1	6	0	92	422.506	4	↓ MOL2 SDF SMILES Flexibase

41551581

Analogs

41551560
41551578

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-isopropoxy-2-oxo-chromene-4-carboxa N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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)	4.72	11.57	-10.44	1	6	0	92	422.506	4	↓ MOL2 SDF SMILES Flexibase

41551583

Analogs

41643600
41551572
41551575

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-isopropoxy-2-oxo-chromene-4-carboxamide N-(3-carbamoyl-4,5,6,7-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)	3.31	7.25	-12.52	3	7	0	112	426.494	5	↓ MOL2 SDF SMILES Flexibase

41551679

Analogs

41643639

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	4.32	11.31	-11.06	1	7	0	95	441.505	6	↓ MOL2 SDF SMILES Flexibase

41552072

Analogs

41643843

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropoxy-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-oxo-chromene-4-carboxami 7-isopropoxy-N-[3-(methylcarbamo…

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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	8.74	-12.53	2	7	0	98	440.521	5	↓ MOL2 SDF SMILES Flexibase

41643587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-ethoxy-2-oxo-chromene-4-carboxamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.88	10.3	-10.97	1	6	0	92	394.452	4	↓ MOL2 SDF SMILES Flexibase

41643594

Analogs

41551572
41551575

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-ethoxy-2-oxo-chromene-4-carboxa N-[(6R)-3-carbamoyl-6-methyl-4,5…

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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)	3.42	7.2	-13.18	3	7	0	112	426.494	5	↓ MOL2 SDF SMILES Flexibase

41643595

Analogs

41551572
41551575

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-ethoxy-2-oxo-chromene-4-carboxa N-[(6S)-3-carbamoyl-6-methyl-4,5…

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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)	3.42	7.2	-13.1	3	7	0	112	426.494	5	↓ MOL2 SDF SMILES Flexibase

41643597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-ethoxy-2-oxo-chromene-4-carboxamide N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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)	4.36	10.91	-10.57	1	6	0	92	408.479	4	↓ MOL2 SDF SMILES Flexibase

41643598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-7-ethoxy-2-oxo-chromene-4-carboxamide N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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)	4.36	10.91	-10.61	1	6	0	92	408.479	4	↓ MOL2 SDF SMILES Flexibase

41643600

Analogs

41551583

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-7-ethoxy-2-oxo-chromene-4-carboxamide N-(3-carbamoyl-4,5,6,7-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)	2.95	6.58	-13.43	3	7	0	112	412.467	5	↓ MOL2 SDF SMILES Flexibase

41643639

Analogs

41550722
41551679

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.96	10.64	-11.89	1	7	0	95	427.478	6	↓ MOL2 SDF SMILES Flexibase

41643843

Analogs

41552072

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethoxy-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-oxo-chromene-4-carboxamide 7-ethoxy-N-[3-(methylcarbamoyl)-…

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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)	3.32	8.08	-13.45	2	7	0	98	426.494	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 547322
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 = 547322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547322&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": "547322"        

    });
</script>

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