ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71523631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aS)-2-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (3aR,7aS)-2-[(2-ethylsulfanylpyr…

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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)	3.01	8.77	-43.61	1	3	1	30	276.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.43	-5.45	0	3	0	29	275.421	4	↓ MOL2 SDF SMILES Flexibase

71523863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aS)-2-[(4-fluoro-3-methoxy-phenyl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (3aR,7aS)-2-[(4-fluoro-3-methoxy…

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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)	3.41	8.86	-44.19	1	2	1	14	262.348	3	↓ MOL2 SDF SMILES Flexibase

71523948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxo-ethyl]-4-phenyl-pyrrolidin-2-one (4S)-1-[2-[(3aR,7aS)-1,3,3a,4,7,…

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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)	2.74	10.31	-14.9	0	4	0	41	324.424	3	↓ MOL2 SDF SMILES Flexibase

71523952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxo-ethyl]-4-phenyl-pyrrolidin-2-one (4R)-1-[2-[(3aR,7aS)-1,3,3a,4,7,…

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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)	2.74	10.31	-16.25	0	4	0	41	324.424	3	↓ MOL2 SDF SMILES Flexibase

71524702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-yl-methanone [(3aR,7aS)-5-methyl-1,3,3a,4,7,7…

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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)	2.32	7.73	-14.59	0	5	0	51	282.347	1	↓ MOL2 SDF SMILES Flexibase

71551673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(3-methyl-1-propyl-pyrazol-4-yl)methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	1.91	8.15	-12.99	0	4	0	38	273.38	3	↓ MOL2 SDF SMILES Flexibase

71551680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxo-ethyl]-1H-indazol-3-one 2-[2-[(3aR,7aS)-5-methyl-1,3,3a,…

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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)	2.56	7.7	-18.34	1	5	0	58	311.385	2	↓ MOL2 SDF SMILES Flexibase

71551743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-me [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	2.15	10.12	-98.53	3	5	2	55	344.503	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.05	-10.31	1	5	0	52	342.487	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.43	-34.7	2	5	1	53	343.495	3	↓ MOL2 SDF SMILES Flexibase

71551767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	2.63	6.62	-12.98	0	4	0	39	291.372	1	↓ MOL2 SDF SMILES Flexibase

71575758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7…

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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)	3.69	9.5	-11.78	1	3	0	36	294.398	2	↓ MOL2 SDF SMILES Flexibase

71589568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-methyl-2-(1-piperidyl)pyrimidin-5-yl]me [(3aR,7aS)-5-methyl-1,3,3a,4,7,7…

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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	11.58	-8.17	0	5	0	49	340.471	2	↓ MOL2 SDF SMILES Flexibase

71589578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(4-pyridyl)pyrimidin-5-yl]methanone [(3aR,7aS)-5-methyl-1,3,3a,4,7,7…

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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)	1.69	7.75	-8.87	0	5	0	59	320.396	2	↓ MOL2 SDF SMILES Flexibase

71589579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-phenoxy-ethanone 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexah…

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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)	2.87	9.18	-12.78	0	3	0	30	257.333	3	↓ MOL2 SDF SMILES Flexibase

71589617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone [(3aR,7aS)-5-methyl-1,3,3a,4,7,7…

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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)	2.60	6.68	-9.97	1	3	0	36	230.311	1	↓ MOL2 SDF SMILES Flexibase

71589625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-pyridyl)methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	1.14	6.36	-10.26	0	3	0	33	228.295	1	↓ MOL2 SDF SMILES Flexibase

71589729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(5-methoxy-2-furyl)methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	2.34	6.94	-7.85	0	4	0	43	247.294	2	↓ MOL2 SDF SMILES Flexibase

12402973

Analogs

3640376
3631567
3631578
1677229

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-butyl-2-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ium (3aS,7aR)-2-butyl-2-methyl-1,3,3…

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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)	-0.67	9.96	-30.03	0	1	1	0	194.342	3	↓ MOL2 SDF SMILES Flexibase

55118847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[(2-chlorophenyl)methylsulfanyl]ethanone 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexah…

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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)	3.94	11.07	-11.78	0	2	0	20	321.873	4	↓ MOL2 SDF SMILES Flexibase

65535297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-ethylpyrimidin-5-yl)methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	0.98	6.65	-9.1	0	4	0	46	257.337	2	↓ MOL2 SDF SMILES Flexibase

67934271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]oxazol-4-yl]m [(3aR,7aS)-5-methyl-1,3,3a,4,7,7…

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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)	3.92	6.71	-10.3	0	6	0	65	368.433	5	↓ MOL2 SDF SMILES Flexibase

67946585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-[(3-propylisoxazol-5-yl)methyl]pyridine-3-carbo 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexah…

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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)	3.28	9.4	-10.7	1	6	0	71	366.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.76	-36.32	2	6	1	73	367.473	6	↓ MOL2 SDF SMILES Flexibase

67954414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1-[[(3R)-3-piperidyl]methyl]triazol-4-yl]methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	1.26	6.91	-50.83	2	6	1	68	316.429	3	↓ MOL2 SDF SMILES Flexibase

67954415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1-[[(3S)-3-piperidyl]methyl]triazol-4-yl]methanone [(3aR,7aS)-1,3,3a,4,7,7a-hexahyd…

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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)	1.26	6.82	-50.88	2	6	1	68	316.429	3	↓ MOL2 SDF SMILES Flexibase

67967975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7aS)-5-methyl-2-[6-(4-piperidyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (3aR,7aS)-5-methyl-2-[6-(4-piper…

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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)	2.57	9.43	-46.38	2	4	1	46	299.442	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	10.1	-94.65	3	4	2	47	300.45	2	↓ MOL2 SDF SMILES Flexibase

67975566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrrolidin-3-yl]-2-phenoxy-aceta N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,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)	1.87	6.41	-22.39	2	6	0	71	369.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	7.71	-53.68	3	6	1	75	370.473	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28929
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 = 28929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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