ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41541838

Analogs

41541841
41541897
41541900
17730072

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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)	2.81	10.53	-66.82	1	5	0	65	376.456	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.77	-44.3	2	5	1	62	377.464	6	↓ MOL2 SDF SMILES Flexibase

41541841

Analogs

41541897
41541900
41541838
17730072

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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)	2.81	10.95	-71.01	1	5	0	65	376.456	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	10.19	-49.3	2	5	1	62	377.464	6	↓ MOL2 SDF SMILES Flexibase

41541844

Analogs

41541847
41542072
41542075
19771544

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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)	2.93	11.1	-69.24	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10.34	-48.36	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541847

Analogs

41542072
41542075
41541844
19771544

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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)	2.93	10.1	-64.35	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.34	-40.38	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541850

Analogs

41541853
17163281

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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)	2.95	11.14	-69.17	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	10.39	-51.15	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541853

Analogs

39847465
39847466
39847529
39847530
41541850

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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)	2.95	10.57	-65.43	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.82	-46.35	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541856

Analogs

41541859
41542085
41542088
20528618

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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)	2.97	11.13	-70.71	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	10.38	-52.7	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541859

Analogs

41542085
41542088
41541856
20528618

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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)	2.97	10.57	-66.65	1	5	0	65	394.446	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.81	-47.3	2	5	1	62	395.454	6	↓ MOL2 SDF SMILES Flexibase

41541862

Analogs

41541865
39847469
39847470
39847533
39847534

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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)	3.46	11.57	-68.77	1	5	0	65	410.901	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.83	-50.37	2	5	1	62	411.909	6	↓ MOL2 SDF SMILES Flexibase

41541865

Analogs

39847469
39847470
39847533
39847534
41541862

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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)	3.46	11.01	-65.08	1	5	0	65	410.901	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.26	-45.7	2	5	1	62	411.909	6	↓ MOL2 SDF SMILES Flexibase

41541868

Analogs

41541871
41542328
41542331
22078497
22078501

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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)	3.49	11.59	-70.02	1	5	0	65	410.901	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.84	-51.78	2	5	1	62	411.909	6	↓ MOL2 SDF SMILES Flexibase

41541871

Analogs

41542328
41542331
41541868
22078497

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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)	3.49	11.02	-66.11	1	5	0	65	410.901	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.27	-46.53	2	5	1	62	411.909	6	↓ MOL2 SDF SMILES Flexibase

41541873

Analogs

41541876
41542334
41542337
19882647

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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)	4.09	12.04	-68.49	1	5	0	65	445.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	11.29	-52.86	2	5	1	62	446.354	6	↓ MOL2 SDF SMILES Flexibase

41541876

Analogs

41542334
41542337
19882647

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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)	4.09	11.47	-64.15	1	5	0	65	445.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.71	-47.69	2	5	1	62	446.354	6	↓ MOL2 SDF SMILES Flexibase

41541879

Analogs

41541882
19771570

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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)	2.75	11.78	-70.33	1	8	0	111	421.453	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	11.02	-57.05	2	8	1	108	422.461	7	↓ MOL2 SDF SMILES Flexibase

41541882

Analogs

41541879
19771570

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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)	2.75	11.21	-66.33	1	8	0	111	421.453	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	10.45	-52.44	2	8	1	108	422.461	7	↓ MOL2 SDF SMILES Flexibase

41541885

Analogs

41541888
39847539
39847540
40116656
40116658

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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)	3.60	11.68	-68.56	1	5	0	65	455.352	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.94	-50.26	2	5	1	62	456.36	6	↓ MOL2 SDF SMILES Flexibase

41541888

Analogs

39847539
39847540
40116656
40116658
40116876

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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)	3.60	11.12	-64.98	1	5	0	65	455.352	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.36	-45.62	2	5	1	62	456.36	6	↓ MOL2 SDF SMILES Flexibase

41541891

Analogs

41541894
19582787

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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	11.79	-72.68	1	8	0	111	421.453	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	11.03	-59.75	2	8	1	108	422.461	7	↓ MOL2 SDF SMILES Flexibase

41541894

Analogs

41541891
19582787

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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	11.22	-68.07	1	8	0	111	421.453	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	10.47	-54	2	8	1	108	422.461	7	↓ MOL2 SDF SMILES Flexibase

41541897

Analogs

41541900
41541838
41541841
19794451

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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)	3.26	11.21	-66.88	1	5	0	65	390.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	10.44	-44.31	2	5	1	62	391.491	6	↓ MOL2 SDF SMILES Flexibase

41541900

Analogs

41541838
41541841
41541897

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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)	3.26	11.62	-71.15	1	5	0	65	390.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	10.86	-49.24	2	5	1	62	391.491	6	↓ MOL2 SDF SMILES Flexibase

41541903

Analogs

41541906
41541909
41541912
20191488

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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)	4.32	12.46	-66.83	1	5	0	65	418.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	11.7	-44.6	2	5	1	62	419.545	7	↓ MOL2 SDF SMILES Flexibase

41541906

Analogs

41541909
41541912
41541903
20191488

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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)	4.32	12.88	-71.15	1	5	0	65	418.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	12.11	-49.44	2	5	1	62	419.545	7	↓ MOL2 SDF SMILES Flexibase

41541909

Analogs

41541912
41541903
41541906
20191488

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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)	4.52	12.85	-67.12	1	5	0	65	432.564	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	12.08	-44.84	2	5	1	62	433.572	7	↓ MOL2 SDF SMILES Flexibase

41541912

Analogs

41541903
41541906
41541909

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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)	4.52	13.27	-71.25	1	5	0	65	432.564	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	12.5	-49.34	2	5	1	62	433.572	7	↓ MOL2 SDF SMILES Flexibase

41541915

Analogs

41541918
19923267
19923270

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Popular Name: methyl 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)	2.98	11.17	-69.29	1	7	0	91	434.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.4	-50.97	2	7	1	88	435.5	8	↓ MOL2 SDF SMILES Flexibase

41541918

Analogs

19923267
19923270

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Popular Name: methyl 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)	2.98	11.6	-74.93	1	7	0	91	434.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.84	-57.08	2	7	1	88	435.5	8	↓ MOL2 SDF SMILES Flexibase

41541939

Analogs

41541942
39847481
39847482
39847549
39847550

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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)	2.82	10.09	-66.93	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.32	-43.47	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541942

Analogs

39847425
39847426
39847481
39847482
39847549

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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)	2.82	10.47	-69.43	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.7	-46.56	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541946

Analogs

41541949
39847483
39847484
39847551
39847552

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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)	2.84	9.84	-66.22	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.08	-44.88	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541949

Analogs

39847483
39847484
39847551
39847552
41541946

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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)	2.84	10.25	-70.01	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.48	-49.33	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541952

Analogs

41541955
41541964
41541967
34941797
34941798

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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)	3.22	10.76	-66.01	1	6	0	74	420.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.99	-44.76	2	6	1	71	421.517	8	↓ MOL2 SDF SMILES Flexibase

41541955

Analogs

41541964
41541967
34941680
34941681

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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)	3.22	11.17	-69.75	1	6	0	74	420.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	10.41	-49.15	2	6	1	71	421.517	8	↓ MOL2 SDF SMILES Flexibase

41541958

Analogs

41541961

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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)	3.58	11.38	-66.8	1	6	0	74	434.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.61	-45.04	2	6	1	71	435.544	8	↓ MOL2 SDF SMILES Flexibase

41541961

Analogs

41541958

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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)	3.58	11.77	-70.37	1	6	0	74	434.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	11	-49.36	2	6	1	71	435.544	8	↓ MOL2 SDF SMILES Flexibase

41541964

Analogs

41541967
39847487
39847488
39847555
39847556

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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)	3.49	11.35	-65.85	1	6	0	74	432.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.58	-44.95	2	6	1	71	433.528	9	↓ MOL2 SDF SMILES Flexibase

41541967

Analogs

39847487
39847488
39847555
39847556
41541952

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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)	3.49	11.76	-69.75	1	6	0	74	432.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.99	-49.19	2	6	1	71	433.528	9	↓ MOL2 SDF SMILES Flexibase

41541970

Analogs

41541973
33759912
33759913

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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)	3.72	11.56	-65.77	1	6	0	74	434.536	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	10.79	-44.72	2	6	1	71	435.544	9	↓ MOL2 SDF SMILES Flexibase

41541973

Analogs

33759912
33759913

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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)	3.72	11.97	-69.48	1	6	0	74	434.536	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	11.2	-49.01	2	6	1	71	435.544	9	↓ MOL2 SDF SMILES Flexibase

41541976

Analogs

41541979
41542669
41542672
5457981

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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	9.84	-67.72	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.07	-46.14	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541979

Analogs

41542669
41542672
41541976
5457981

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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	10.26	-72.86	1	6	0	74	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.49	-51.94	2	6	1	71	407.49	7	↓ MOL2 SDF SMILES Flexibase

41541982

Analogs

41541985
41542675
41542678
39847495
39847496

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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)	3.24	10.76	-67.57	1	6	0	74	420.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.99	-46.06	2	6	1	71	421.517	8	↓ MOL2 SDF SMILES Flexibase

41541985

Analogs

41542675
41542678
39847495
39847496
39847561

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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)	3.24	11.17	-72.64	1	6	0	74	420.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	10.42	-51.8	2	6	1	71	421.517	8	↓ MOL2 SDF SMILES Flexibase

41541988

Analogs

41541991
41542682
41542685
20228064

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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)	3.61	11.38	-68.76	1	6	0	74	434.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.62	-46.57	2	6	1	71	435.544	8	↓ MOL2 SDF SMILES Flexibase

41541991

Analogs

41542682
41542685
41541988
20228064

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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)	3.61	11.77	-73.8	1	6	0	74	434.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	11	-52.52	2	6	1	71	435.544	8	↓ MOL2 SDF SMILES Flexibase

41541994

Analogs

41541997
41542688
41542691
20228425

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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)	3.75	11.56	-67.32	1	6	0	74	434.536	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	10.79	-45.98	2	6	1	71	435.544	9	↓ MOL2 SDF SMILES Flexibase

41541997

Analogs

41542688
41542691
39847493
39847494
39847563

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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)	3.75	11.97	-72.4	1	6	0	74	434.536	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.2	-51.62	2	6	1	71	435.544	9	↓ MOL2 SDF SMILES Flexibase

41542000

Analogs

41542003
41542694
41542697
20230212

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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)	3.51	11.35	-67.85	1	6	0	74	432.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	10.59	-46.45	2	6	1	71	433.528	9	↓ MOL2 SDF SMILES Flexibase

41542003

Analogs

41542694
41542697
41542000
20230212

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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)	3.51	11.77	-72.55	1	6	0	74	432.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	11	-51.91	2	6	1	71	433.528	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546505
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 = 546505 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546505&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": "546505"        

    });
</script>

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