ZINC 12

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	7.49	-45.34	2	1	1	17	234.319	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	6.41	-3.91	1	1	0	12	233.311	1	↓ MOL2 SDF SMILES Flexibase

35369997

Analogs

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Popular Name: (4S)-4-(4-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (4S)-4-(4-fluorophenyl)-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)	3.31	7.49	-45.34	2	1	1	17	234.319	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	6.19	-3.72	1	1	0	12	233.311	1	↓ MOL2 SDF SMILES Flexibase

35369998

Analogs

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Popular Name: 2-chloro-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 2-chloro-1-[(4R)-4-(4-methoxyphe…

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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)	3.37	8.33	-13.11	0	3	0	30	321.829	3	↓ MOL2 SDF SMILES Flexibase

35369999

Analogs

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Popular Name: 2-chloro-1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 2-chloro-1-[(4S)-4-(4-methoxyphe…

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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)	3.37	8.33	-13.1	0	3	0	30	321.829	3	↓ MOL2 SDF SMILES Flexibase

23039898

Analogs

24945311
24945314

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylbutyl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide N-[(1R)-1-methylbutyl]-2-[(4S)-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)	4.76	10.94	-40.37	2	3	1	34	343.516	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.11	-9.14	1	3	0	32	342.508	6	↓ MOL2 SDF SMILES Flexibase

23039899

Analogs

24945311
24945314

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylbutyl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide N-[(1S)-1-methylbutyl]-2-[(4S)-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)	4.76	10.93	-39.68	2	3	1	34	343.516	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.11	-9.02	1	3	0	32	342.508	6	↓ MOL2 SDF SMILES Flexibase

23039917

Analogs

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Popular Name: N-carbamoyl-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanamide N-carbamoyl-3-[(4S)-4-phenyl-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)	2.04	7.11	-61.84	4	5	1	77	330.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.34	-25.17	3	5	0	75	329.425	4	↓ MOL2 SDF SMILES Flexibase

23039918

Analogs

34830571

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Popular Name: N-carbamoyl-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanamide N-carbamoyl-3-[(4R)-4-phenyl-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)	2.04	7.12	-61.78	4	5	1	77	330.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.33	-25.16	3	5	0	75	329.425	4	↓ MOL2 SDF SMILES Flexibase

69090704

Analogs

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Popular Name: 2-[methyl(propyl)amino]-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 2-[methyl(propyl)amino]-1-[(4S)-…

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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)	3.62	11.23	-42.52	1	3	1	25	329.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.97	-10.21	0	3	0	24	328.481	5	↓ MOL2 SDF SMILES Flexibase

69090709

Analogs

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Popular Name: 2-[methyl(propyl)amino]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 2-[methyl(propyl)amino]-1-[(4R)-…

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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)	3.62	11.26	-42.39	1	3	1	25	329.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.99	-10.15	0	3	0	24	328.481	5	↓ MOL2 SDF SMILES Flexibase

66423309

Analogs

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Popular Name: N,N-dimethyl-2-[[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-propyl-amino N,N-dimethyl-2-[[2-oxo-2-[(4R)-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)	2.53	11.55	-43.96	1	5	1	45	400.568	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	9.6	-17.01	0	5	0	44	399.56	7	↓ MOL2 SDF SMILES Flexibase

65591357

Analogs

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Popular Name: 2-[isopropyl(methyl)amino]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone 2-[isopropyl(methyl)amino]-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)	3.41	11.04	-39.67	1	3	1	25	329.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	8.66	-10.2	0	3	0	24	328.481	4	↓ MOL2 SDF SMILES Flexibase

37181261

Analogs

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Popular Name: N-[(1S)-1-acetyl-2-methyl-propyl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamid N-[(1S)-1-acetyl-2-methyl-propyl…

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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)	3.65	8.89	-9.67	1	4	0	49	370.518	6	↓ MOL2 SDF SMILES Flexibase

37181264

Analogs

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Popular Name: N-[(1R)-1-acetyl-2-methyl-propyl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamid N-[(1R)-1-acetyl-2-methyl-propyl…

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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)	3.65	9.12	-10.6	1	4	0	49	370.518	6	↓ MOL2 SDF SMILES Flexibase

49238887

Analogs

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Popular Name: (4S)-5-methylsulfonyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (4S)-5-methylsulfonyl-4-phenyl-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)	2.76	5.87	-10.39	0	3	0	37	293.413	2	↓ MOL2 SDF SMILES Flexibase

49238889

Analogs

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Popular Name: (4R)-5-methylsulfonyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (4R)-5-methylsulfonyl-4-phenyl-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)	2.76	5.89	-10.32	0	3	0	37	293.413	2	↓ MOL2 SDF SMILES Flexibase

37284961

Analogs

35770885
35770886

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Popular Name: N-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S)-1-methy N-[2-[(4S)-4-(4-fluorophenyl)-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)	6.39	15.76	-17.65	0	4	0	41	458.643	10	↓ MOL2 SDF SMILES Flexibase

37284962

Analogs

35770885
35770886

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1S)-1-methy N-[2-[(4R)-4-(4-fluorophenyl)-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)	6.39	15.78	-17.4	0	4	0	41	458.643	10	↓ MOL2 SDF SMILES Flexibase

37284963

Analogs

35770885
35770886

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R)-1-methy N-[2-[(4S)-4-(4-fluorophenyl)-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)	6.39	15.41	-13.96	0	4	0	41	458.643	10	↓ MOL2 SDF SMILES Flexibase

37284964

Analogs

35770885
35770886

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxo-ethyl]-N-[(1R)-1-methy N-[2-[(4R)-4-(4-fluorophenyl)-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)	6.39	15.44	-14.29	0	4	0	41	458.643	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3117
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 = 3117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "3117"        

    });
</script>

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