ZINC 12

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ZINC Item

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60119508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3R,11aR)-3-(cyclohexylm…

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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)	4.75	13.28	-16.72	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119511

Analogs

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Popular Name: (2S)-2-[(3R,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3R,11aS)-3-(cyclohexylm…

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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)	4.75	14.8	-21.18	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119513

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3S,11aR)-3-(cyclohexylm…

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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)	4.75	14.24	-20.39	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119522

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	1.00	9.01	-48.49	1	7	-1	101	435.5	6	↓ MOL2 SDF SMILES Flexibase

60119524

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	1.00	10.45	-53.34	1	7	-1	101	435.5	6	↓ MOL2 SDF SMILES Flexibase

60119526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	1.00	10.9	-52.9	1	7	-1	101	435.5	6	↓ MOL2 SDF SMILES Flexibase

60119528

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	1.00	10.4	-53.82	1	7	-1	101	435.5	6	↓ MOL2 SDF SMILES Flexibase

60119532

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2S)-2-[(3R,11aR)-3-methyl-1,4-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)	3.05	11.32	-16.59	2	7	0	90	497.595	6	↓ MOL2 SDF SMILES Flexibase

60119534

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2R)-2-[(3R,11aR)-3-methyl-1,4-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)	3.05	11.62	-16.48	2	7	0	90	497.595	6	↓ MOL2 SDF SMILES Flexibase

60119536

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2S)-2-[(3S,11aR)-3-methyl-1,4-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)	3.05	11.59	-16.53	2	7	0	90	497.595	6	↓ MOL2 SDF SMILES Flexibase

60119538

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2R)-2-[(3S,11aR)-3-methyl-1,4-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)	3.05	11.38	-16.58	2	7	0	90	497.595	6	↓ MOL2 SDF SMILES Flexibase

60119550

Analogs

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Popular Name: 4-[(1S)-1-[(3R,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin- 4-[(1S)-1-[(3R,11aR)-3-(cyclohex…

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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)	4.46	12.59	-22.25	3	8	0	113	610.73	9	↓ MOL2 SDF SMILES Flexibase

60119553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[(3R,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin- 4-[(1S)-1-[(3R,11aS)-3-(cyclohex…

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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)	4.46	14.11	-26.49	3	8	0	113	610.73	9	↓ MOL2 SDF SMILES Flexibase

60119555

Analogs

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Popular Name: 4-[(1S)-1-[(3S,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin- 4-[(1S)-1-[(3S,11aR)-3-(cyclohex…

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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)	4.46	13.55	-24.25	3	8	0	113	610.73	9	↓ MOL2 SDF SMILES Flexibase

60119556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin- 4-[(1S)-1-[(3S,11aS)-3-(cyclohex…

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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)	4.46	13.77	-24.64	3	8	0	113	610.73	9	↓ MOL2 SDF SMILES Flexibase

60119559

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3R,11aR)-3-isobutyl-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)	3.87	12.42	-22.79	2	10	0	136	570.646	9	↓ MOL2 SDF SMILES Flexibase

60119562

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3S,11aR)-3-isobutyl-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)	3.87	11.68	-15	2	10	0	136	570.646	9	↓ MOL2 SDF SMILES Flexibase

60119564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3R,11aS)-3-isobutyl-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)	3.87	12.54	-22.39	2	10	0	136	570.646	9	↓ MOL2 SDF SMILES Flexibase

60119566

Analogs

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Popular Name: (2S)-2-[(3S,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3S,11aS)-3-isobutyl-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)	3.87	11.83	-14.83	2	10	0	136	570.646	9	↓ MOL2 SDF SMILES Flexibase

60119568

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]pentanoic (2S)-2-[(3R,11aR)-3-benzyl-1,4-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)	1.26	13.08	-51.61	0	6	-1	81	405.474	6	↓ MOL2 SDF SMILES Flexibase

60119570

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]pentanoic (2R)-2-[(3R,11aR)-3-benzyl-1,4-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)	1.26	13.27	-53.15	0	6	-1	81	405.474	6	↓ MOL2 SDF SMILES Flexibase

60119573

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]pentanoic (2S)-2-[(3S,11aR)-3-benzyl-1,4-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)	1.26	13.2	-52.45	0	6	-1	81	405.474	6	↓ MOL2 SDF SMILES Flexibase

60119574

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]pentanoic (2R)-2-[(3S,11aR)-3-benzyl-1,4-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)	1.26	13.02	-53.03	0	6	-1	81	405.474	6	↓ MOL2 SDF SMILES Flexibase

60119576

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	1.79	11.8	-51.87	1	7	-1	101	449.527	8	↓ MOL2 SDF SMILES Flexibase

60119579

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	1.79	11.97	-53.49	1	7	-1	101	449.527	8	↓ MOL2 SDF SMILES Flexibase

60119581

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	1.79	11.91	-52.71	1	7	-1	101	449.527	8	↓ MOL2 SDF SMILES Flexibase

60119585

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	1.79	11.73	-53.49	1	7	-1	101	449.527	8	↓ MOL2 SDF SMILES Flexibase

60119586

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	0.78	10.24	-52.07	1	7	-1	101	421.473	6	↓ MOL2 SDF SMILES Flexibase

60119588

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	0.78	10.4	-53.5	1	7	-1	101	421.473	6	↓ MOL2 SDF SMILES Flexibase

60119589

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	0.78	10.35	-52.81	1	7	-1	101	421.473	6	↓ MOL2 SDF SMILES Flexibase

60119590

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3S,11aR)-3-[(4-hydroxyp…

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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)	0.78	10.17	-53.61	1	7	-1	101	421.473	6	↓ MOL2 SDF SMILES Flexibase

60119592

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Popular Name: (2R)-2-[(3R,11aR)-3-(cyclohexylmethyl)-8-hydroxy-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoqu (2R)-2-[(3R,11aR)-3-(cyclohexylm…

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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	10.6	-17.04	3	9	0	134	606.723	8	↓ MOL2 SDF SMILES Flexibase

60119595

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-(cyclohexylmethyl)-8-hydroxy-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoqu (2S)-2-[(3R,11aR)-3-(cyclohexylm…

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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	10.17	-20.34	3	9	0	134	606.723	8	↓ MOL2 SDF SMILES Flexibase

60119596

Analogs

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Popular Name: (2R)-2-[(3S,11aR)-3-(cyclohexylmethyl)-8-hydroxy-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoqu (2R)-2-[(3S,11aR)-3-(cyclohexylm…

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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	11.1	-23.02	3	9	0	134	606.723	8	↓ MOL2 SDF SMILES Flexibase

60119599

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-(cyclohexylmethyl)-8-hydroxy-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoqu (2S)-2-[(3S,11aR)-3-(cyclohexylm…

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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	11.57	-22.6	3	9	0	134	606.723	8	↓ MOL2 SDF SMILES Flexibase

60119601

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3R,11aR)-3-(cyclohexylm…

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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)	4.73	13.28	-16.17	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119603

Analogs

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Popular Name: (2S)-2-[(3R,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3R,11aS)-3-(cyclohexylm…

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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)	4.73	14.8	-20.77	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119605

Analogs

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Popular Name: (2S)-2-[(3S,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3S,11aR)-3-(cyclohexylm…

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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)	4.73	14.24	-20.16	2	8	0	114	590.724	8	↓ MOL2 SDF SMILES Flexibase

60119607

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3R,11aR)-3-isobutyl-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)	3.66	11.29	-17.26	2	8	0	114	550.659	8	↓ MOL2 SDF SMILES Flexibase

60119608

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Popular Name: (2S)-2-[(3S,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3S,11aR)-3-isobutyl-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)	3.66	12.58	-20.63	2	8	0	114	550.659	8	↓ MOL2 SDF SMILES Flexibase

60119610

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Popular Name: (2S)-2-[(3R,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3R,11aS)-3-isobutyl-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)	3.66	13.28	-20.61	2	8	0	114	550.659	8	↓ MOL2 SDF SMILES Flexibase

60119612

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Popular Name: (2S)-2-[(3S,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3S,11aS)-3-isobutyl-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)	3.66	12.1	-19.98	2	8	0	114	550.659	8	↓ MOL2 SDF SMILES Flexibase

60119636

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Popular Name: (2S)-2-[(3S,11aR)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cyan (2S)-2-[(3S,11aR)-3-benzyl-1,4-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)	3.81	13.28	-16.47	2	8	0	114	584.676	8	↓ MOL2 SDF SMILES Flexibase

60119638

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Popular Name: (2S)-2-[(3R,11aS)-3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cyan (2S)-2-[(3R,11aS)-3-benzyl-1,4-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)	3.81	12.75	-17.81	2	8	0	114	584.676	8	↓ MOL2 SDF SMILES Flexibase

60119642

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Popular Name: 2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2 2-[(3R,11aR)-3-[(4-hydroxyphenyl…

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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	7.2	-20.02	3	8	0	110	499.567	7	↓ MOL2 SDF SMILES Flexibase

60119644

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Popular Name: 2-[(3R,11aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2 2-[(3R,11aS)-3-[(4-hydroxyphenyl…

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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	7	-20	3	8	0	110	499.567	7	↓ MOL2 SDF SMILES Flexibase

60119647

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Popular Name: 2-[(3S,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2 2-[(3S,11aR)-3-[(4-hydroxyphenyl…

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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	6.68	-19.85	3	8	0	110	499.567	7	↓ MOL2 SDF SMILES Flexibase

60119649

Analogs

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Popular Name: 2-[(3S,11aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2 2-[(3S,11aS)-3-[(4-hydroxyphenyl…

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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	6.7	-19.92	3	8	0	110	499.567	7	↓ MOL2 SDF SMILES Flexibase

60119651

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2S)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	2.86	9.25	-20.08	3	8	0	110	527.621	8	↓ MOL2 SDF SMILES Flexibase

60119653

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquino (2R)-2-[(3R,11aR)-3-[(4-hydroxyp…

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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)	2.86	9.48	-19.9	3	8	0	110	527.621	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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SQL Query Was

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