ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2091642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R,12aS)-1,4-diketo-2-o-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic- 4-[(6R,12aS)-1,4-diketo-2-o-anis…

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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)	4.05	0.44	-12.16	1	8	0	91	509.562	6	↓ MOL2 SDF SMILES Flexibase

2091643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S,12aS)-1,4-diketo-2-o-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic- 4-[(6S,12aS)-1,4-diketo-2-o-anis…

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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)	4.05	0.81	-14.43	1	8	0	91	509.562	6	↓ MOL2 SDF SMILES Flexibase

2092089

Analogs

15955208
15955209

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(2-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-(2-chlorobenzyl)-6-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)	4.50	-1.41	-8.09	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092091

Analogs

15955208
15955209

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(2-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-(2-chlorobenzyl)-6-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)	4.50	-0.58	-9.36	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092130

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-benzyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quin (6S,12aS)-2-benzyl-6-(4-methoxyp…

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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)	3.93	-1.15	-11.86	1	6	0	66	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092132

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-benzyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quin (6R,12aS)-2-benzyl-6-(4-methoxyp…

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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)	3.93	-0.94	-11.72	1	6	0	65	451.526	4	↓ MOL2 SDF SMILES Flexibase

2092411

Analogs

8768806
8768810
16031399
16031401

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(4-methylbenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-(4-methylbenzyl)-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)	4.25	-0.12	-13.7	1	8	0	102	480.524	4	↓ MOL2 SDF SMILES Flexibase

2092414

Analogs

8768806
8768810
16031399
16031401

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(4-methylbenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-(4-methylbenzyl)-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)	4.25	-0.36	-12.69	1	8	0	102	480.524	4	↓ MOL2 SDF SMILES Flexibase

2092420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-6-(4-methoxyphenyl)-2-(4-methylbenzyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin (6R,12aS)-6-(4-methoxyphenyl)-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)	4.37	-0.62	-11.4	1	6	0	65	465.553	4	↓ MOL2 SDF SMILES Flexibase

2092422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-(4-methoxyphenyl)-2-(4-methylbenzyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin (6S,12aS)-6-(4-methoxyphenyl)-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)	4.37	-0.86	-11.67	1	6	0	65	465.553	4	↓ MOL2 SDF SMILES Flexibase

2092475

Analogs

15953604
15953605
15953884
15953885

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(4-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-(4-chlorobenzyl)-6-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)	4.55	-1.35	-10.09	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092477

Analogs

15953604
15953605
15953884
15953885

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(4-chlorobenzyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-(4-chlorobenzyl)-6-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)	4.55	-0.49	-11.78	1	5	0	56	455.945	3	↓ MOL2 SDF SMILES Flexibase

2092991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-o-anisyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-o-anisyl-6-p-cumenyl…

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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	13.56	-8.96	1	6	0	66	493.607	5	↓ MOL2 SDF SMILES Flexibase

2092993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-o-anisyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-o-anisyl-6-p-cumenyl…

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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	14.11	-10.04	1	6	0	66	493.607	5	↓ MOL2 SDF SMILES Flexibase

2093432

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-6-(4-methoxyphenyl)-2-p-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qu (6R,12aS)-6-(4-methoxyphenyl)-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)	3.98	-0.93	-13.15	1	7	0	74	481.552	5	↓ MOL2 SDF SMILES Flexibase

2093434

Analogs

3989864

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-(4-methoxyphenyl)-2-p-anisyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qu (6S,12aS)-6-(4-methoxyphenyl)-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)	3.98	-1.16	-13.07	1	7	0	74	481.552	5	↓ MOL2 SDF SMILES Flexibase

2093539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(4-chlorobenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-(4-chlorobenzyl)-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)	4.48	-0.59	-14.32	1	8	0	102	500.942	4	↓ MOL2 SDF SMILES Flexibase

2093541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(4-chlorobenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-(4-chlorobenzyl)-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)	4.48	-0.83	-13.36	1	8	0	102	500.942	4	↓ MOL2 SDF SMILES Flexibase

2093635

Analogs

8739816
8739817

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(4-fluorobenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-(4-fluorobenzyl)-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)	3.97	0.3	-15.04	1	8	0	102	484.487	4	↓ MOL2 SDF SMILES Flexibase

2093637

Analogs

8739816
8739817

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(4-fluorobenzyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-(4-fluorobenzyl)-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)	3.97	0.06	-14.13	1	8	0	102	484.487	4	↓ MOL2 SDF SMILES Flexibase

2094630

Analogs

15955806
15955807

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-p-anisyl-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-p-anisyl-6-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)	3.93	-0.33	-12.58	1	6	0	65	451.526	4	↓ MOL2 SDF SMILES Flexibase

2094632

Analogs

15955806
15955807

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-p-anisyl-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-p-anisyl-6-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)	3.93	-1.18	-11.45	1	6	0	65	451.526	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 232203
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 = 232203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=232203&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": "232203"        

    });
</script>

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