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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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

Draw Identity 99% 90% 80% 70%

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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Activity (Go SEA)

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

60119592

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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

60119603

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

60119660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (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)	5.29	15.62	-14.5	1	8	0	103	604.751	9	↓ MOL2 SDF SMILES Flexibase

60119662

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)	5.29	15.19	-17.91	1	8	0	103	604.751	9	↓ MOL2 SDF SMILES Flexibase

60119664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S,11aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (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)	5.29	16.12	-20.91	1	8	0	103	604.751	9	↓ MOL2 SDF SMILES Flexibase

60119666

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.29	16.58	-20.65	1	8	0	103	604.751	9	↓ MOL2 SDF SMILES Flexibase

60119668

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)	5.39	16.2	-16.74	1	7	0	94	592.715	8	↓ MOL2 SDF SMILES Flexibase

60119669

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.39	17.72	-20.95	1	7	0	94	592.715	8	↓ MOL2 SDF SMILES Flexibase

60119670

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.39	17.16	-19.94	1	7	0	94	592.715	8	↓ MOL2 SDF SMILES Flexibase

60119673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-y (2S)-2-[(3S,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)	5.39	17.38	-19.52	1	7	0	94	592.715	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197935
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 = 197935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197935&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": "197935"        

    });
</script>

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Structural Results Found: (before additional filtering)

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