ZINC 12

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ZINC Item

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644

Analogs

1843612

Draw Identity 99% 90% 80% 70%

Popular Name: nab- nab-

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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)	4.11	3.42	-10.44	0	3	0	35	300.398	2	↓ MOL2 SDF SMILES Flexibase

56897639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 73747-21-4; D05101; Naboctate hydrochloride (USAN) 73747-21-4; D05101; Naboctate hy…

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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)	9.00	21.04	-42.16	1	4	1	40	512.799	16	↓ MOL2 SDF SMILES Flexibase

56897641

Analogs

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Popular Name: 73747-21-4; D05101; Naboctate hydrochloride (USAN) 73747-21-4; D05101; Naboctate hy…

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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)	9.00	21.03	-42.14	1	4	1	40	512.799	16	↓ MOL2 SDF SMILES Flexibase

60020179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-methyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl] [(6R)-6-methyl-3-[(1S)-1-methyl-…

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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)	6.30	16.32	-9.98	0	3	0	36	404.55	7	↓ MOL2 SDF SMILES Flexibase

60020180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6S)-6-methyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl] [(6S)-6-methyl-3-[(1S)-1-methyl-…

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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)	6.30	16.38	-9.69	0	3	0	36	404.55	7	↓ MOL2 SDF SMILES Flexibase

60020181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-methyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl] [(6R)-6-methyl-3-[(1R)-1-methyl-…

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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)	6.30	16.32	-10.14	0	3	0	36	404.55	7	↓ MOL2 SDF SMILES Flexibase

60020182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6S)-6-methyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl] [(6S)-6-methyl-3-[(1R)-1-methyl-…

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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)	6.30	16.38	-9.88	0	3	0	36	404.55	7	↓ MOL2 SDF SMILES Flexibase

60020262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen-2-ol 6,6-dimethyl-3-[(1S)-1-methyl-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)	7.19	12.92	-6.63	1	2	0	29	376.54	5	↓ MOL2 SDF SMILES Flexibase

60020264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen-2-ol 6,6-dimethyl-3-[(1R)-1-methyl-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)	7.19	12.91	-6.5	1	2	0	29	376.54	5	↓ MOL2 SDF SMILES Flexibase

60020269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(10S)-2-hydroxy-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen [(10S)-2-hydroxy-6,6-dimethyl-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)	7.12	14.21	-10.73	1	4	0	56	448.603	8	↓ MOL2 SDF SMILES Flexibase

60020271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(10S)-2-hydroxy-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen [(10S)-2-hydroxy-6,6-dimethyl-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)	7.12	14.21	-10.69	1	4	0	56	448.603	8	↓ MOL2 SDF SMILES Flexibase

60020273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(10R)-2-hydroxy-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen [(10R)-2-hydroxy-6,6-dimethyl-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)	7.12	14.45	-11.41	1	4	0	56	448.603	8	↓ MOL2 SDF SMILES Flexibase

60020274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(10R)-2-hydroxy-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromen [(10R)-2-hydroxy-6,6-dimethyl-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)	7.12	14.45	-11.38	1	4	0	56	448.603	8	↓ MOL2 SDF SMILES Flexibase

60020279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromene-2,10-diol (10S)-6,6-dimethyl-3-[(1S)-1-met…

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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)	6.04	9.81	-9.26	2	3	0	50	392.539	5	↓ MOL2 SDF SMILES Flexibase

60020281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromene-2,10-diol (10S)-6,6-dimethyl-3-[(1R)-1-met…

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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)	6.04	9.81	-9.08	2	3	0	50	392.539	5	↓ MOL2 SDF SMILES Flexibase

60020282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromene-2,10-diol (10R)-6,6-dimethyl-3-[(1S)-1-met…

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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)	6.04	10.03	-9.23	2	3	0	50	392.539	5	↓ MOL2 SDF SMILES Flexibase

60020284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]isochromene-2,10-diol (10R)-6,6-dimethyl-3-[(1R)-1-met…

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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)	6.04	10.02	-9.18	2	3	0	50	392.539	5	↓ MOL2 SDF SMILES Flexibase

60020325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-ol (6R)-6-methyl-3-[(1S)-1-methyl-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)	6.74	12.37	-6.53	1	2	0	29	362.513	5	↓ MOL2 SDF SMILES Flexibase

60020326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-ol (6S)-6-methyl-3-[(1S)-1-methyl-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)	6.74	12.44	-6.2	1	2	0	29	362.513	5	↓ MOL2 SDF SMILES Flexibase

60020327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-ol (6R)-6-methyl-3-[(1R)-1-methyl-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)	6.74	12.37	-6.65	1	2	0	29	362.513	5	↓ MOL2 SDF SMILES Flexibase

60020328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-ol (6S)-6-methyl-3-[(1R)-1-methyl-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)	6.74	12.44	-6.35	1	2	0	29	362.513	5	↓ MOL2 SDF SMILES Flexibase

60020336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]is (10S)-10-(hydroxymethyl)-6,6-dim…

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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)	6.42	9.92	-7.86	2	3	0	50	406.566	6	↓ MOL2 SDF SMILES Flexibase

60020337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]is (10S)-10-(hydroxymethyl)-6,6-dim…

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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)	6.42	9.92	-7.84	2	3	0	50	406.566	6	↓ MOL2 SDF SMILES Flexibase

60020338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]is (10R)-10-(hydroxymethyl)-6,6-dim…

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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)	6.42	10.18	-7.72	2	3	0	50	406.566	6	↓ MOL2 SDF SMILES Flexibase

60020340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-7,8,9,10-tetrahydrobenzo[c]is (10R)-10-(hydroxymethyl)-6,6-dim…

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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)	6.42	10.18	-7.68	2	3	0	50	406.566	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 424
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 = 424 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=424&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": "424"        

    });
</script>

ZINC 12

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