ZINC 12

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53336893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6R)-6-[[(2S)-tetrahydrofuran…

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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)	1.22	6.72	-43.5	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6S)-6-[[(2S)-tetrahydrofuran…

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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)	1.22	6.95	-46.04	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6R)-6-[[(2S)-tetrahydrofuran…

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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)	1.22	6.52	-45.97	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6S)-6-[[(2S)-tetrahydrofuran…

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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)	1.22	6.73	-42.64	3	2	1	37	246.374	2	↓ MOL2 SDF SMILES Flexibase

53336904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N-methyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6R)-N-methyl-6-[[(2S)-tetrah…

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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)	3.48	8.57	-37.68	2	2	1	26	260.401	3	↓ MOL2 SDF SMILES Flexibase

53336908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N-methyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6R)-N-methyl-6-[[(2S)-tetrah…

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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)	3.48	8.23	-40.29	2	2	1	26	260.401	3	↓ MOL2 SDF SMILES Flexibase

53336911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N-methyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6S)-N-methyl-6-[[(2S)-tetrah…

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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)	3.48	8.68	-40.7	2	2	1	26	260.401	3	↓ MOL2 SDF SMILES Flexibase

53336915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-N-methyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6S)-N-methyl-6-[[(2S)-tetrah…

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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)	3.48	8.54	-37.12	2	2	1	26	260.401	3	↓ MOL2 SDF SMILES Flexibase

53336918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N-ethyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6R)-N-ethyl-6-[[(2S)-tetrahy…

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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)	3.85	9.4	-35.54	2	2	1	26	274.428	4	↓ MOL2 SDF SMILES Flexibase

53336922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N-ethyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6R)-N-ethyl-6-[[(2S)-tetrahy…

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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)	3.85	9.05	-37.91	2	2	1	26	274.428	4	↓ MOL2 SDF SMILES Flexibase

53336925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N-ethyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6S)-N-ethyl-6-[[(2S)-tetrahy…

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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)	3.85	9.49	-38.13	2	2	1	26	274.428	4	↓ MOL2 SDF SMILES Flexibase

53336928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-N-ethyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6S)-N-ethyl-6-[[(2S)-tetrahy…

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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)	3.85	9.38	-34.88	2	2	1	26	274.428	4	↓ MOL2 SDF SMILES Flexibase

53336932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N-propyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6R)-N-propyl-6-[[(2S)-tetrah…

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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)	4.35	10.16	-35.89	2	2	1	26	288.455	5	↓ MOL2 SDF SMILES Flexibase

53336936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N-propyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6R)-N-propyl-6-[[(2S)-tetrah…

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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)	4.35	9.82	-38.56	2	2	1	26	288.455	5	↓ MOL2 SDF SMILES Flexibase

53336939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N-propyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5S,6S)-N-propyl-6-[[(2S)-tetrah…

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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)	4.35	10.25	-38.87	2	2	1	26	288.455	5	↓ MOL2 SDF SMILES Flexibase

53336943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-N-propyl-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (5R,6S)-N-propyl-6-[[(2S)-tetrah…

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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)	4.35	10.15	-35.19	2	2	1	26	288.455	5	↓ MOL2 SDF SMILES Flexibase

53338704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (5S,6R)-6-[[(2S)-tetrahydrofuran…

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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)	2.92	6.26	-4.02	1	2	0	29	246.35	2	↓ MOL2 SDF SMILES Flexibase

53338707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (5S,6S)-6-[[(2S)-tetrahydrofuran…

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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)	2.92	6.5	-3.46	1	2	0	29	246.35	2	↓ MOL2 SDF SMILES Flexibase

53338710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (5R,6R)-6-[[(2S)-tetrahydrofuran…

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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)	2.92	6.09	-5.21	1	2	0	29	246.35	2	↓ MOL2 SDF SMILES Flexibase

53338713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (5R,6S)-6-[[(2S)-tetrahydrofuran…

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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)	2.92	6.27	-3.93	1	2	0	29	246.35	2	↓ MOL2 SDF SMILES Flexibase

53338938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(5S,6R)-5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]methyl]tetrahydrofuran (2S)-2-[[(5S,6R)-5-chloro-6,7,8,…

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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)	4.30	9.33	-3.29	0	1	0	9	264.796	2	↓ MOL2 SDF SMILES Flexibase

53338941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(5S,6S)-5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]methyl]tetrahydrofuran (2S)-2-[[(5S,6S)-5-chloro-6,7,8,…

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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)	4.30	9.74	-2.37	0	1	0	9	264.796	2	↓ MOL2 SDF SMILES Flexibase

53338944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(5R,6R)-5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]methyl]tetrahydrofuran (2S)-2-[[(5R,6R)-5-chloro-6,7,8,…

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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)	4.30	9.35	-4.13	0	1	0	9	264.796	2	↓ MOL2 SDF SMILES Flexibase

53338946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(5R,6S)-5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]methyl]tetrahydrofuran (2S)-2-[[(5R,6S)-5-chloro-6,7,8,…

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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)	4.30	9.29	-3.16	0	1	0	9	264.796	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45223
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 = 45223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45223&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": "45223"        

    });
</script>

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