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ZINC Item

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19434586

Analogs

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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)	1.48	6.4	-49.2	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

19434588

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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)	1.48	6.4	-49.58	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

19435773

Analogs

37831931
37831932
37831933
37831934

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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)	1.21	6.76	-57.9	0	6	-1	87	294.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.64	-14.32	1	6	0	84	295.335	4	↓ MOL2 SDF SMILES Flexibase

19435775

Analogs

37831931
37831932
37831933
37831934

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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)	1.21	7.4	-67.64	0	6	-1	87	294.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	6.27	-17.71	1	6	0	84	295.335	4	↓ MOL2 SDF SMILES Flexibase

19435777

Analogs

37831931
37831932
37831933
37831934

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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)	1.21	7.14	-59.8	0	6	-1	87	294.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.99	-15.67	1	6	0	84	295.335	4	↓ MOL2 SDF SMILES Flexibase

19435779

Analogs

37831931
37831932
37831933
37831934

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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)	1.21	6.77	-50.68	0	6	-1	87	294.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.65	-13.18	1	6	0	84	295.335	4	↓ MOL2 SDF SMILES Flexibase

19438163

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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)	0.15	7.39	-67.67	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

19438165

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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)	0.15	7.36	-67.7	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

19438167

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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)	0.15	7.29	-67.59	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

19438169

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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)	0.15	7.23	-67.48	0	4	-1	60	236.291	2	↓ MOL2 SDF SMILES Flexibase

11818606

Analogs

11818607

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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)	2.05	-1.85	-15.27	1	5	0	59	322.449	7	↓ MOL2 SDF SMILES Flexibase

11818607

Analogs

11818606

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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)	2.05	-1.83	-15.32	1	5	0	59	322.449	7	↓ MOL2 SDF SMILES Flexibase

36132773

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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)	0.33	3.57	-48.17	1	5	-1	81	252.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	1.74	-10.7	2	5	0	78	253.298	2	↓ MOL2 SDF SMILES Flexibase

36132775

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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)	0.33	3.57	-46.68	1	5	-1	81	252.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	1.63	-9.95	2	5	0	78	253.298	2	↓ MOL2 SDF SMILES Flexibase

36132777

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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)	0.33	4.56	-57.92	1	5	-1	81	252.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	2.38	-12.72	2	5	0	78	253.298	2	↓ MOL2 SDF SMILES Flexibase

36132778

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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)	0.33	4.55	-58.64	1	5	-1	81	252.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	2.38	-10.34	2	5	0	78	253.298	2	↓ MOL2 SDF SMILES Flexibase

36133001

Analogs

37836051
37836052
37836053
37836054
44517907

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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)	0.45	5.1	-59.2	1	6	-1	90	293.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.18	-14.88	2	6	0	87	294.351	3	↓ MOL2 SDF SMILES Flexibase

36133002

Analogs

37836051
37836052
37836053
37836054
44517907

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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)	0.45	6.09	-65.09	1	6	-1	90	293.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.92	-17.19	2	6	0	87	294.351	3	↓ MOL2 SDF SMILES Flexibase

36133003

Analogs

37836051
37836052
37836053
37836054
44517907

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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)	0.45	5.48	-72.26	1	6	-1	90	293.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.07	-20.37	2	6	0	87	294.351	3	↓ MOL2 SDF SMILES Flexibase

36133004

Analogs

37836051
37836052
37836053
37836054
44517907

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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)	0.45	5.49	-58.66	1	6	-1	90	293.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.29	-14.91	2	6	0	87	294.351	3	↓ MOL2 SDF SMILES Flexibase

36753477

Analogs

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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)	0.73	4.02	-53.57	3	3	1	48	209.313	1	↓ MOL2 SDF SMILES Flexibase

36753479

Analogs

25246663
25246667

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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)	0.73	4.03	-52.71	3	3	1	48	209.313	1	↓ MOL2 SDF SMILES Flexibase

62842154

Analogs

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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)	1.73	7.54	-48.27	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62842155

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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)	1.73	7.61	-49.01	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62844649

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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)	2.06	7.99	-47.57	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62844650

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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)	2.06	8.09	-48.51	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62845035

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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)	2.62	8.76	-47.93	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62845036

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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)	2.62	8.85	-48.92	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62868396

Analogs

13171221
13171222
13171223

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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)	1.73	8	-52.53	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62868397

Analogs

13171221
13171222
13171223

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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)	1.73	7.96	-41.91	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62868398

Analogs

13171221
13171222
13171223

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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)	1.73	8.05	-42.13	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62868399

Analogs

13171221
13171222
13171223

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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)	1.73	8.02	-52.75	0	4	-1	60	250.318	2	↓ MOL2 SDF SMILES Flexibase

62869691

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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)	2.06	8.5	-51.94	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62869692

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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)	2.06	8.43	-40.85	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62869693

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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)	2.06	8.55	-41.17	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62869694

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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)	2.06	8.49	-52.08	0	4	-1	60	264.345	3	↓ MOL2 SDF SMILES Flexibase

62870545

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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)	2.62	9.24	-52.57	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62870546

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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)	2.62	9.19	-41.24	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62870547

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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)	2.62	9.29	-41.55	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62870548

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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)	2.62	9.24	-52.72	0	4	-1	60	278.372	4	↓ MOL2 SDF SMILES Flexibase

62953980

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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)	2.47	8.3	-45.81	0	4	-1	60	278.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.46	-7.6	1	4	0	58	279.38	3	↓ MOL2 SDF SMILES Flexibase

62953981

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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)	2.47	9.27	-55.02	0	4	-1	60	278.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.11	-10.34	1	4	0	58	279.38	3	↓ MOL2 SDF SMILES Flexibase

62953982

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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)	2.47	8.68	-61.71	0	4	-1	60	278.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.25	-10.48	1	4	0	58	279.38	3	↓ MOL2 SDF SMILES Flexibase

62953983

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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)	2.47	8.82	-47.54	0	4	-1	60	278.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.58	-7.52	1	4	0	58	279.38	3	↓ MOL2 SDF SMILES Flexibase

62954031

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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)	2.80	8.97	-49.62	0	4	-1	60	292.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	6.86	-7.33	1	4	0	58	293.407	4	↓ MOL2 SDF SMILES Flexibase

62954032

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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)	2.80	9.75	-55.14	0	4	-1	60	292.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.71	-10.51	1	4	0	58	293.407	4	↓ MOL2 SDF SMILES Flexibase

62954033

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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)	2.80	9.06	-62.66	0	4	-1	60	292.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.79	-10.55	1	4	0	58	293.407	4	↓ MOL2 SDF SMILES Flexibase

62954034

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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)	2.80	9.3	-47.77	0	4	-1	60	292.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	7.06	-7.41	1	4	0	58	293.407	4	↓ MOL2 SDF SMILES Flexibase

69719416

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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)	1.21	4.39	-55.78	3	3	1	48	223.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	4.51	-6.34	2	3	0	46	222.332	1	↓ MOL2 SDF SMILES Flexibase

69719417

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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)	1.21	4.6	-55.64	3	3	1	48	223.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	4.3	-5.99	2	3	0	46	222.332	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32641
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 = 32641 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32641&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": "32641"        

    });
</script>

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