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ZINC Item

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57738222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,7aR)-1-benzyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aR,7aR)-1-benzyl-6,6-dioxo-4-p…

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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)	1.89	4.95	-16.78	0	5	0	58	356.447	3	↓ MOL2 SDF SMILES Flexibase

57738227

Analogs

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Popular Name: (4aS,7aR)-1-benzyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aS,7aR)-1-benzyl-6,6-dioxo-4-p…

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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)	1.89	4.79	-19.34	0	5	0	58	356.447	3	↓ MOL2 SDF SMILES Flexibase

57738276

Analogs

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Popular Name: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aS,7aR)-1-[(4-chlorophenyl)met…

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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)	2.56	5.27	-20.84	0	5	0	58	390.892	3	↓ MOL2 SDF SMILES Flexibase

57738295

Analogs

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Popular Name: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aR)-1-[(4-chlorophenyl)met…

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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)	3.39	6.5	-20.92	0	5	0	58	418.946	3	↓ MOL2 SDF SMILES Flexibase

57738304

Analogs

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Popular Name: (4aR,7aR)-1-[(4-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aR)-1-[(4-chlorophenyl)met…

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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)	3.39	6.69	-18.58	0	5	0	58	418.946	3	↓ MOL2 SDF SMILES Flexibase

57738307

Analogs

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Popular Name: (4aS,7aS)-1-[(4-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aS)-1-[(4-chlorophenyl)met…

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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)	3.39	6.68	-18.48	0	5	0	58	418.946	3	↓ MOL2 SDF SMILES Flexibase

57738316

Analogs

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Popular Name: (4aR,7aS)-1-[(4-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aS)-1-[(4-chlorophenyl)met…

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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)	3.39	6.49	-20.95	0	5	0	58	418.946	3	↓ MOL2 SDF SMILES Flexibase

57738321

Analogs

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Popular Name: (4aS,7aR)-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aR)-4-(3,4-dimethylphenyl)…

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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	6.04	-21.92	0	5	0	58	402.491	3	↓ MOL2 SDF SMILES Flexibase

57738324

Analogs

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Popular Name: (4aR,7aR)-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aR)-4-(3,4-dimethylphenyl)…

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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	6.23	-19.42	0	5	0	58	402.491	3	↓ MOL2 SDF SMILES Flexibase

57738332

Analogs

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Popular Name: (4aS,7aS)-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aS)-4-(3,4-dimethylphenyl)…

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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	6.23	-19.32	0	5	0	58	402.491	3	↓ MOL2 SDF SMILES Flexibase

57738335

Analogs

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Popular Name: (4aR,7aS)-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aS)-4-(3,4-dimethylphenyl)…

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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	6.03	-21.87	0	5	0	58	402.491	3	↓ MOL2 SDF SMILES Flexibase

57738343

Analogs

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Popular Name: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aS,7aR)-1-[(4-chlorophenyl)met…

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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)	3.01	5.95	-20.84	0	5	0	58	404.919	3	↓ MOL2 SDF SMILES Flexibase

57738351

Analogs

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Popular Name: (4aR,7aR)-1-[(4-chlorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aR,7aR)-1-[(4-chlorophenyl)met…

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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)	3.01	6.14	-18.38	0	5	0	58	404.919	3	↓ MOL2 SDF SMILES Flexibase

57738358

Analogs

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Popular Name: (4aS,7aS)-1-[(4-chlorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aS,7aS)-1-[(4-chlorophenyl)met…

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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)	3.01	6.14	-18.25	0	5	0	58	404.919	3	↓ MOL2 SDF SMILES Flexibase

57738363

Analogs

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Popular Name: (4aR,7aS)-1-[(4-chlorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aR,7aS)-1-[(4-chlorophenyl)met…

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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)	3.01	5.94	-20.86	0	5	0	58	404.919	3	↓ MOL2 SDF SMILES Flexibase

57738369

Analogs

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Popular Name: (4aS,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aS,7aR)-1-[(4-fluorophenyl)met…

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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)	2.50	5.5	-21.74	0	5	0	58	388.464	3	↓ MOL2 SDF SMILES Flexibase

57738376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aR,7aR)-1-[(4-fluorophenyl)met…

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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)	2.50	5.69	-19.23	0	5	0	58	388.464	3	↓ MOL2 SDF SMILES Flexibase

57738381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aS)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aS,7aS)-1-[(4-fluorophenyl)met…

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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)	2.50	5.68	-19.16	0	5	0	58	388.464	3	↓ MOL2 SDF SMILES Flexibase

57738387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,7aS)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-(p-tolyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyra (4aR,7aS)-1-[(4-fluorophenyl)met…

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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)	2.50	5.49	-21.79	0	5	0	58	388.464	3	↓ MOL2 SDF SMILES Flexibase

57738392

Analogs

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Popular Name: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aS,7aR)-1-[(4-chlorophenyl)met…

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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)	3.00	5.49	-22.16	0	6	0	67	434.945	5	↓ MOL2 SDF SMILES Flexibase

57738398

Analogs

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Popular Name: (4aR,7aR)-1-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aR,7aR)-1-[(4-chlorophenyl)met…

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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)	3.00	5.69	-19.44	0	6	0	67	434.945	5	↓ MOL2 SDF SMILES Flexibase

57738403

Analogs

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Popular Name: (4aS,7aS)-1-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aS,7aS)-1-[(4-chlorophenyl)met…

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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)	3.00	5.68	-19.21	0	6	0	67	434.945	5	↓ MOL2 SDF SMILES Flexibase

57738412

Analogs

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Popular Name: (4aR,7aS)-1-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aR,7aS)-1-[(4-chlorophenyl)met…

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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)	3.00	5.49	-22.1	0	6	0	67	434.945	5	↓ MOL2 SDF SMILES Flexibase

57738417

Analogs

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Popular Name: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aS,7aR)-1-[(2-chlorophenyl)met…

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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	4.88	-20.55	0	5	0	58	390.892	3	↓ MOL2 SDF SMILES Flexibase

57738423

Analogs

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Popular Name: (4aR,7aR)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aR,7aR)-1-[(2-chlorophenyl)met…

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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	5.4	-16.02	0	5	0	58	390.892	3	↓ MOL2 SDF SMILES Flexibase

57738425

Analogs

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Popular Name: (4aS,7aS)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aS,7aS)-1-[(2-chlorophenyl)met…

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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	5.41	-16.42	0	5	0	58	390.892	3	↓ MOL2 SDF SMILES Flexibase

57738433

Analogs

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Popular Name: (4aR,7aS)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aR,7aS)-1-[(2-chlorophenyl)met…

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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	5.22	-18.34	0	5	0	58	390.892	3	↓ MOL2 SDF SMILES Flexibase

57738439

Analogs

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Popular Name: (4aS,7aR)-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aS,7aR)-4-(4-ethoxyphenyl)-1-[…

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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)	2.48	5.04	-23.1	0	6	0	67	418.49	5	↓ MOL2 SDF SMILES Flexibase

57738444

Analogs

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Popular Name: (4aR,7aR)-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aR,7aR)-4-(4-ethoxyphenyl)-1-[…

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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)	2.48	5.24	-20.26	0	6	0	67	418.49	5	↓ MOL2 SDF SMILES Flexibase

57738449

Analogs

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Popular Name: (4aS,7aS)-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aS,7aS)-4-(4-ethoxyphenyl)-1-[…

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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)	2.48	5.22	-20.1	0	6	0	67	418.49	5	↓ MOL2 SDF SMILES Flexibase

57738454

Analogs

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Popular Name: (4aR,7aS)-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4 (4aR,7aS)-4-(4-ethoxyphenyl)-1-[…

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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)	2.48	5.04	-23.05	0	6	0	67	418.49	5	↓ MOL2 SDF SMILES Flexibase

57738485

Analogs

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Popular Name: (4aS,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aS,7aR)-1-[(4-fluorophenyl)met…

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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)	2.05	4.82	-21.78	0	5	0	58	374.437	3	↓ MOL2 SDF SMILES Flexibase

57738492

Analogs

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Popular Name: (4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aR,7aR)-1-[(4-fluorophenyl)met…

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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)	2.05	5.01	-19.23	0	5	0	58	374.437	3	↓ MOL2 SDF SMILES Flexibase

57738495

Analogs

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Popular Name: (4aS,7aS)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aS,7aS)-1-[(4-fluorophenyl)met…

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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)	2.05	5.01	-19.17	0	5	0	58	374.437	3	↓ MOL2 SDF SMILES Flexibase

57738502

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Popular Name: (4aR,7aS)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin (4aR,7aS)-1-[(4-fluorophenyl)met…

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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)	2.05	4.81	-21.77	0	5	0	58	374.437	3	↓ MOL2 SDF SMILES Flexibase

57738532

Analogs

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Popular Name: (4aR,7aR)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazi (4aR,7aR)-1-[(4-methoxyphenyl)me…

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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)	1.94	4.24	-18.93	0	6	0	67	386.473	4	↓ MOL2 SDF SMILES Flexibase

57738541

Analogs

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Popular Name: (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazi (4aS,7aR)-1-[(4-methoxyphenyl)me…

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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)	1.94	4.09	-21.28	0	6	0	67	386.473	4	↓ MOL2 SDF SMILES Flexibase

57738548

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Popular Name: (4aS,7aR)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aR)-4-(4-tert-butylphenyl)…

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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	7.14	-21.37	0	5	0	58	430.545	4	↓ MOL2 SDF SMILES Flexibase

57738556

Analogs

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Popular Name: (4aR,7aR)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aR)-4-(4-tert-butylphenyl)…

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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	-18.82	0	5	0	58	430.545	4	↓ MOL2 SDF SMILES Flexibase

57738561

Analogs

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Popular Name: (4aS,7aS)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aS,7aS)-4-(4-tert-butylphenyl)…

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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	-18.67	0	5	0	58	430.545	4	↓ MOL2 SDF SMILES Flexibase

57738566

Analogs

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Popular Name: (4aR,7aS)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno (4aR,7aS)-4-(4-tert-butylphenyl)…

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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	7.14	-21.37	0	5	0	58	430.545	4	↓ MOL2 SDF SMILES Flexibase

57738570

Analogs

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Popular Name: (4aR,7aR)-1-[(2-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazi (4aR,7aR)-1-[(2-methoxyphenyl)me…

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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)	1.90	4.32	-16.61	0	6	0	67	386.473	4	↓ MOL2 SDF SMILES Flexibase

57738578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aR)-1-[(2-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazi (4aS,7aR)-1-[(2-methoxyphenyl)me…

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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)	1.90	4.34	-19.47	0	6	0	67	386.473	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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