ZINC 12

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ZINC Item

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22650936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-N-(4-bromo-2-chloro-phenyl)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2-carbo (11bR)-N-(4-bromo-2-chloro-pheny…

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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)	3.89	9.33	-8.34	1	5	0	53	434.721	1	↓ MOL2 SDF SMILES Flexibase

22650940

Analogs

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Popular Name: (11bS)-N-(4-bromo-2-chloro-phenyl)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2-carbo (11bS)-N-(4-bromo-2-chloro-pheny…

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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)	3.89	9.34	-8.63	1	5	0	53	434.721	1	↓ MOL2 SDF SMILES Flexibase

22661849

Analogs

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Popular Name: (11bR)-N-(2-ethoxyphenyl)-9,10-dimethoxy-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2 (11bR)-N-(2-ethoxyphenyl)-9,10-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)	2.48	7.72	-13.92	1	8	0	80	425.485	5	↓ MOL2 SDF SMILES Flexibase

22661851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-N-(2-ethoxyphenyl)-9,10-dimethoxy-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquinoline-2 (11bS)-N-(2-ethoxyphenyl)-9,10-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)	2.48	7.71	-14.08	1	8	0	80	425.485	5	↓ MOL2 SDF SMILES Flexibase

22663708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,11bR)-N-(5-chloro-2,4-dimethoxy-phenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]is (7S,11bR)-N-(5-chloro-2,4-dimeth…

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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)	3.45	7.88	-13.42	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

22663712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,11bS)-N-(5-chloro-2,4-dimethoxy-phenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]is (7S,11bS)-N-(5-chloro-2,4-dimeth…

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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)	3.45	8.17	-15.46	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

22663716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,11bR)-N-(5-chloro-2,4-dimethoxy-phenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]is (7R,11bR)-N-(5-chloro-2,4-dimeth…

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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)	3.45	8.23	-13.58	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

22663720

Analogs

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Popular Name: (7R,11bS)-N-(5-chloro-2,4-dimethoxy-phenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]is (7R,11bS)-N-(5-chloro-2,4-dimeth…

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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)	3.45	7.87	-13.33	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

22667630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-9-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bR)-9-methyl-4-oxo-N-(2,3,4,5…

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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)	3.43	9.04	-10.8	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22667633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-9-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bS)-9-methyl-4-oxo-N-(2,3,4,5…

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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)	3.43	9.05	-11.2	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22667991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,11bR)-7-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoq (7S,11bR)-7-methyl-4-oxo-N-(2,3,…

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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)	3.33	8.84	-10.66	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22667994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,11bR)-7-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoq (7R,11bR)-7-methyl-4-oxo-N-(2,3,…

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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)	3.33	9.2	-10.84	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22667998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,11bS)-7-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoq (7S,11bS)-7-methyl-4-oxo-N-(2,3,…

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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)	3.33	9.19	-10.84	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22668001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,11bS)-7-methyl-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoq (7R,11bS)-7-methyl-4-oxo-N-(2,3,…

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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)	3.33	8.84	-11.11	1	5	0	53	425.357	1	↓ MOL2 SDF SMILES Flexibase

22671123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-10-fluoro-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoqui (11bR)-10-fluoro-4-oxo-N-(2,3,4,…

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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)	3.15	8.46	-12.16	1	5	0	53	429.32	1	↓ MOL2 SDF SMILES Flexibase

22671127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-10-fluoro-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoqui (11bS)-10-fluoro-4-oxo-N-(2,3,4,…

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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)	3.15	8.46	-12.12	1	5	0	53	429.32	1	↓ MOL2 SDF SMILES Flexibase

22671231

Analogs

23320842
23320845

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-9,10-dimethoxy-4-oxo-N-(2,3,4-trifluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bR)-9,10-dimethoxy-4-oxo-N-(2…

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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)	2.45	7.56	-14	1	7	0	71	435.402	3	↓ MOL2 SDF SMILES Flexibase

22671235

Analogs

23320842
23320845

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-9,10-dimethoxy-4-oxo-N-(2,3,4-trifluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bS)-9,10-dimethoxy-4-oxo-N-(2…

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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)	2.45	7.6	-13.76	1	7	0	71	435.402	3	↓ MOL2 SDF SMILES Flexibase

22671514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-8-fluoro-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bR)-8-fluoro-4-oxo-N-(2,3,4,5…

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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)	3.12	8.47	-13.82	1	5	0	53	429.32	1	↓ MOL2 SDF SMILES Flexibase

22671518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-8-fluoro-4-oxo-N-(2,3,4,5,6-pentafluorophenyl)-3,6,7,11b-tetrahydro-1H-pyrazino[3,4-a]isoquin (11bS)-8-fluoro-4-oxo-N-(2,3,4,5…

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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)	3.12	8.45	-13.77	1	5	0	53	429.32	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66492
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 = 66492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66492&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": "66492"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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