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ZINC Item

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52944932

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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)	4.23	9.91	-47.96	3	1	1	28	274.815	6	↓ MOL2 SDF SMILES Flexibase

52944933

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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)	4.23	9.92	-45.14	3	1	1	28	274.815	6	↓ MOL2 SDF SMILES Flexibase

52946672

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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)	3.88	9.75	-46.56	3	1	1	28	254.397	7	↓ MOL2 SDF SMILES Flexibase

52946673

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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)	3.88	9.78	-49.19	3	1	1	28	254.397	7	↓ MOL2 SDF SMILES Flexibase

52947561

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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	9.81	-50.33	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52947562

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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	9.85	-53.91	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52947807

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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	9.07	-52.29	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52947808

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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	9.06	-48.51	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52947978

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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)	4.02	9.82	-50.74	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52947979

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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)	4.02	9.85	-51.55	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52948207

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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	9.07	-51.46	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52948208

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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	9.05	-46.52	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52948479

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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)	4.00	9.81	-48.5	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52948481

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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)	4.00	9.81	-45.44	3	1	1	28	272.387	7	↓ MOL2 SDF SMILES Flexibase

52948892

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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	9.13	-45.53	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52948894

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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	9.13	-46.5	3	2	1	37	284.423	8	↓ MOL2 SDF SMILES Flexibase

52952557

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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)	4.86	11.63	-41.49	2	1	1	17	268.424	8	↓ MOL2 SDF SMILES Flexibase

52952558

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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)	4.86	11.66	-43.82	2	1	1	17	268.424	8	↓ MOL2 SDF SMILES Flexibase

36153582

Analogs

36153585
1544967
13737333
13737334
13737335

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	44	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	44	0.40	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	4000	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	44	0.40	Binding ≤ 10μM

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	11.49	-44.84	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

36153585

Analogs

1544967
36153582

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	44	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	44	0.40	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	4000	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	44	0.40	Binding ≤ 10μM

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	11.69	-50.22	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

36153589

Analogs

36153593
36153597
36153601

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	3800	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 10μM

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)	2.10	11.46	-52.21	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

36153593

Analogs

36153597
36153601
36153589

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	3800	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 10μM

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)	2.10	11.52	-46.14	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

36153597

Analogs

36153601
36153589

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	3800	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 10μM

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)	2.10	11.56	-46.65	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

36153601

Analogs

36153589

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.29	Binding ≤ 10μM
NEP-2-E	Neprilysin (cluster #2 Of 2), Eukaryotic	Eukaryotes	190	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 1μM
ACE_HUMAN	P12821	Angiotensin-converting Enzyme, Human	3800	0.29	Binding ≤ 10μM
NEP_HUMAN	P08473	Neprilysin, Human	190	0.36	Binding ≤ 10μM

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)	2.10	11.42	-47.15	1	4	-1	69	370.494	9	↓ MOL2 SDF SMILES Flexibase

62607599

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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)	4.83	9.28	-6.24	1	1	0	20	292.781	6	↓ MOL2 SDF SMILES Flexibase

62607601

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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)	4.83	9.63	-5.7	1	1	0	20	292.781	6	↓ MOL2 SDF SMILES Flexibase

68871674

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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)	4.86	9.18	-4.04	1	1	0	20	254.373	6	↓ MOL2 SDF SMILES Flexibase

68871680

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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)	4.86	9.19	-4.17	1	1	0	20	254.373	6	↓ MOL2 SDF SMILES Flexibase

68871681

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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)	4.86	9.18	-4.17	1	1	0	20	254.373	6	↓ MOL2 SDF SMILES Flexibase

68871686

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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)	4.86	9.18	-4.04	1	1	0	20	254.373	6	↓ MOL2 SDF SMILES Flexibase

60020292

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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)	4.98	6.79	-6.04	2	2	0	40	270.372	6	↓ MOL2 SDF SMILES Flexibase

60020293

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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)	4.98	6.79	-6.03	2	2	0	40	270.372	6	↓ MOL2 SDF SMILES Flexibase

4343955

Analogs

32232924
2391455
4321715

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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	3.38	-8.26	0	4	0	36	372.505	10	↓ MOL2 SDF SMILES Flexibase

62773114

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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)	5.04	9.86	-4.36	1	1	0	20	268.4	6	↓ MOL2 SDF SMILES Flexibase

62773115

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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)	5.04	9.84	-4.32	1	1	0	20	268.4	6	↓ MOL2 SDF SMILES Flexibase

49258668

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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)	2.52	9.42	-46.82	3	1	1	28	240.37	6	↓ MOL2 SDF SMILES Flexibase

49258670

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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)	2.52	9.43	-46.78	3	1	1	28	240.37	6	↓ MOL2 SDF SMILES Flexibase

49258695

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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)	3.88	11.14	-41.17	2	1	1	17	254.397	7	↓ MOL2 SDF SMILES Flexibase

49258697

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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)	3.88	11.15	-41.12	2	1	1	17	254.397	7	↓ MOL2 SDF SMILES Flexibase

49258803

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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)	4.47	12.55	-48.06	0	2	-1	40	285.338	7	↓ MOL2 SDF SMILES Flexibase

49258805

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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)	4.47	12.5	-51.45	0	2	-1	40	285.338	7	↓ MOL2 SDF SMILES Flexibase

38127201

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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)	3.57	9.4	-43.9	3	1	1	28	240.37	6	↓ MOL2 SDF SMILES Flexibase

38127202

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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)	3.57	9.4	-43.88	3	1	1	28	240.37	6	↓ MOL2 SDF SMILES Flexibase

38127453

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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)	4.20	9.78	-44.68	3	1	1	28	274.815	6	↓ MOL2 SDF SMILES Flexibase

38127454

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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)	4.20	10.03	-36.8	3	1	1	28	274.815	6	↓ MOL2 SDF SMILES Flexibase

38128333

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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	9.73	-52.28	3	4	1	73	285.367	7	↓ MOL2 SDF SMILES Flexibase

38128334

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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	9.72	-52.29	3	4	1	73	285.367	7	↓ MOL2 SDF SMILES Flexibase

38128857

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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)	3.63	8.7	-47.36	3	2	1	37	270.396	7	↓ MOL2 SDF SMILES Flexibase

38128858

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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)	3.63	8.7	-46.54	3	2	1	37	270.396	7	↓ MOL2 SDF SMILES Flexibase

38129079

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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)	3.53	10.11	-59.83	3	4	1	73	285.367	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37752
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 = 37752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=37752&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": "37752"        

    });
</script>

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