ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44824674

Analogs

34428948
34428949

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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)	3.43	10.14	-8.4	0	3	0	44	270.376	7	↓ MOL2 SDF SMILES Flexibase

44824675

Analogs

34428948
34428949

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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)	3.43	9.96	-8.66	0	3	0	44	270.376	7	↓ MOL2 SDF SMILES Flexibase

44824824

Analogs

34584293
34584292
34428948
34428949
34625162

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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)	1.97	8.03	-9.26	0	4	0	53	272.348	7	↓ MOL2 SDF SMILES Flexibase

44824825

Analogs

34584293
34584292
34428948
34428949
34625162

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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)	1.97	8.43	-14.64	0	4	0	53	272.348	7	↓ MOL2 SDF SMILES Flexibase

44826522

Analogs

34428949
34428948
34584293
34584292
38364069

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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)	1.36	5.36	-11.3	1	4	0	64	258.321	6	↓ MOL2 SDF SMILES Flexibase

44826523

Analogs

34428949
34428948
34584293
34584292
38364069

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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)	1.36	5.34	-10.36	1	4	0	64	258.321	6	↓ MOL2 SDF SMILES Flexibase

44826619

Analogs

69809589
69809593
38364070
38364069
34428948

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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)	1.45	9.22	-14.5	0	4	0	68	267.332	6	↓ MOL2 SDF SMILES Flexibase

44826620

Analogs

69809589
69809593
38364070
38364069
34428948

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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)	1.45	9.19	-15.07	0	4	0	68	267.332	6	↓ MOL2 SDF SMILES Flexibase

44826663

Analogs

38364069
38364070
34428949
34428948
41317931

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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)	3.11	9.87	-7.73	0	3	0	44	270.376	6	↓ MOL2 SDF SMILES Flexibase

44826664

Analogs

38364069
38364070
34428949
34428948
41317931

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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)	3.11	9.92	-12.1	0	3	0	44	270.376	6	↓ MOL2 SDF SMILES Flexibase

44827575

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)	2.91	8.86	-14.71	0	3	0	44	296.292	6	↓ MOL2 SDF SMILES Flexibase

44827576

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)	2.91	8.91	-7.93	0	3	0	44	296.292	6	↓ MOL2 SDF SMILES Flexibase

44828694

Analogs

44832537
44832539

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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)	0.87	4.88	-7.41	3	3	0	55	248.351	5	↓ MOL2 SDF SMILES Flexibase

44828696

Analogs

44832537
44832539

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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)	0.87	4.88	-7.43	3	3	0	55	248.351	5	↓ MOL2 SDF SMILES Flexibase

52919421

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)	1.70	4.81	-48.71	4	4	1	66	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.3	-7.48	3	4	0	64	276.38	8	↓ MOL2 SDF SMILES Flexibase

52919422

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)	1.70	4.78	-58.15	4	4	1	66	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.41	-7.48	3	4	0	64	276.38	8	↓ MOL2 SDF SMILES Flexibase

52920857

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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)	1.67	4.81	-45.23	4	4	1	66	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.05	-7.64	3	4	0	64	276.38	8	↓ MOL2 SDF SMILES Flexibase

52920859

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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)	1.67	4.78	-58.33	4	4	1	66	277.388	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	5.32	-7.91	3	4	0	64	276.38	8	↓ MOL2 SDF SMILES Flexibase

52945713

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)	1.88	7.38	-46.43	3	3	1	48	261.389	7	↓ MOL2 SDF SMILES Flexibase

52945726

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)	1.60	6.62	-45.97	3	3	1	48	247.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.22	-6.8	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

52945866

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)	2.26	9.73	-10.6	0	3	0	44	256.349	6	↓ MOL2 SDF SMILES Flexibase

52946083

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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	4.22	-50.64	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.88	-6.51	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

52946084

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)	1.69	3.99	-47.41	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.67	-7.93	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

52946085

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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	3.99	-47.37	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.66	-8.47	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

52946086

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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	4.22	-50.65	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.92	-7.54	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

52946159

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)	2.09	6.2	-10.8	3	5	0	79	289.379	7	↓ MOL2 SDF SMILES Flexibase

19440542

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)	-0.83	3.44	-41	4	3	1	57	205.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.83	3.14	-6.45	3	3	0	55	204.273	4	↓ MOL2 SDF SMILES Flexibase

19440544

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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)	-0.83	3.44	-40.89	4	3	1	57	205.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.83	3.11	-7.9	3	3	0	55	204.273	4	↓ MOL2 SDF SMILES Flexibase

36129368

Analogs

44807397
44807399

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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	7.01	-6.75	1	3	0	41	261.365	7	↓ MOL2 SDF SMILES Flexibase

36129405

Analogs

37855159
37855207

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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)	2.10	5.85	-8.4	1	4	0	50	277.364	8	↓ MOL2 SDF SMILES Flexibase

36129533

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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)	1.97	5.69	-9.03	1	3	0	41	269.291	6	↓ MOL2 SDF SMILES Flexibase

36129734

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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)	1.82	6	-7.87	1	4	0	44	276.38	7	↓ MOL2 SDF SMILES Flexibase

36129906

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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)	1.78	4.87	-8.24	1	4	0	50	263.337	7	↓ MOL2 SDF SMILES Flexibase

36129946

Analogs

37860410
37860770

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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)	3.00	6.45	-6.81	1	3	0	41	302.201	6	↓ MOL2 SDF SMILES Flexibase

36130177

Analogs

44807397
44807399

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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)	1.72	5.57	-6.94	1	3	0	41	233.311	6	↓ MOL2 SDF SMILES Flexibase

36130275

Analogs

37854004
37854256

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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)	2.35	5.98	-7.35	1	3	0	41	267.756	6	↓ MOL2 SDF SMILES Flexibase

36130276

Analogs

37860517
37860878

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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)	1.75	4.87	-8.49	1	4	0	50	263.337	7	↓ MOL2 SDF SMILES Flexibase

36130288

Analogs

37854028
37854279

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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	4.93	-8.57	1	4	0	50	263.337	7	↓ MOL2 SDF SMILES Flexibase

36130291

Analogs

37860516
37860877

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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)	2.77	6.67	-7.18	1	3	0	41	281.783	6	↓ MOL2 SDF SMILES Flexibase

36130344

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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)	1.88	5.64	-7.48	1	3	0	41	251.301	6	↓ MOL2 SDF SMILES Flexibase

36130378

Analogs

44807397
44807399

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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)	2.17	6.25	-6.96	1	3	0	41	247.338	6	↓ MOL2 SDF SMILES Flexibase

36130437

Analogs

37854005
37854257

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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)	2.50	6.18	-7.11	1	3	0	41	312.207	6	↓ MOL2 SDF SMILES Flexibase

36130598

Analogs

37861124
37861152

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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)	1.66	2.77	-9.41	2	4	0	61	249.31	6	↓ MOL2 SDF SMILES Flexibase

36130730

Analogs

37860409

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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)	2.51	5.53	-8.96	1	4	0	50	342.233	7	↓ MOL2 SDF SMILES Flexibase

36133060

Analogs

37792407
37792408
37792409
37792410

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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)	1.13	6.87	-61.09	1	5	-1	81	290.339	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.92	-12.96	2	5	0	78	291.347	7	↓ MOL2 SDF SMILES Flexibase

36133061

Analogs

37792407
37792408
37792409
37792410

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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)	1.13	6.82	-60.76	1	5	-1	81	290.339	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.87	-12.75	2	5	0	78	291.347	7	↓ MOL2 SDF SMILES Flexibase

36136870

Analogs

37809529
37809530
37812379
37812380
37814630

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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)	0.06	2.45	-44	4	4	1	68	249.334	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	2.12	-8.42	3	4	0	67	248.326	6	↓ MOL2 SDF SMILES Flexibase

36136872

Analogs

37809445
37809446
37809529
37809530
37812379

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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)	0.06	2.62	-43.68	4	4	1	68	249.334	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	2.33	-8.06	3	4	0	67	248.326	6	↓ MOL2 SDF SMILES Flexibase

36136883

Analogs

37809451
37809452
37809535
37809536
37812385

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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	3.05	-39.05	4	4	1	68	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.22	2.71	-7.34	3	4	0	67	248.326	6	↓ MOL2 SDF SMILES Flexibase

36136885

Analogs

37809451
37809452
37809535
37809536
37812385

Draw Identity 99% 90% 80% 70%

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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	3	-40.3	4	4	1	68	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.22	2.68	-6.53	3	4	0	67	248.326	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9240
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 = 9240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9240&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": "9240"        

    });
</script>

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