ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41532846

Analogs

41532849
41532922
41532926
41532930
33585827

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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	11.57	-67.86	1	6	0	78	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	10.68	-44.48	2	6	1	75	407.49	7	↓ MOL2 SDF SMILES Flexibase

41532849

Analogs

41532922
41532926
41532930
33585827
33585829

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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	12	-69.98	1	6	0	78	406.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	11.11	-47.24	2	6	1	75	407.49	7	↓ MOL2 SDF SMILES Flexibase

41532852

Analogs

41532855
33582896
33582900

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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)	2.88	11.18	-65.21	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.29	-40.72	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532855

Analogs

33582896
33582900

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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)	2.88	11.63	-55.92	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.88	-42.6	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532859

Analogs

41532862
33583736
33583740

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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	11.64	-68.84	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.74	-46.09	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532862

Analogs

33583736
33583740

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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	12.07	-73.1	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	11.18	-50.98	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532865

Analogs

41532868
39849395
39849396
39849533

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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	12.1	-69.5	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.22	-50.22	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532868

Analogs

39849395
39849396
39849533

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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	11.62	-67.27	1	6	0	78	424.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10.74	-47.43	2	6	1	75	425.48	7	↓ MOL2 SDF SMILES Flexibase

41532874

Analogs

41532878
41532890
41532894
33588702
33588704

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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)	3.42	12.07	-67.89	1	6	0	78	440.927	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	11.19	-45.33	2	6	1	75	441.935	7	↓ MOL2 SDF SMILES Flexibase

41532878

Analogs

41532890
41532894
33588702
33588704

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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)	3.42	12.51	-71.71	1	6	0	78	440.927	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	11.62	-50.04	2	6	1	75	441.935	7	↓ MOL2 SDF SMILES Flexibase

41532881

Analogs

41532885
33588269
33588271

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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)	3.44	12.55	-68.96	1	6	0	78	440.927	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.67	-49.44	2	6	1	75	441.935	7	↓ MOL2 SDF SMILES Flexibase

41532885

Analogs

33588269
33588271

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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)	3.44	12.07	-66.74	1	6	0	78	440.927	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.19	-46.77	2	6	1	75	441.935	7	↓ MOL2 SDF SMILES Flexibase

41532890

Analogs

41532894
33588448
33588450

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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	13.01	-66.07	1	6	0	78	475.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	12.13	-49.3	2	6	1	75	476.38	7	↓ MOL2 SDF SMILES Flexibase

41532894

Analogs

39849451
39849452
39849539

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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	12.53	-64.97	1	6	0	78	475.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	11.65	-47.81	2	6	1	75	476.38	7	↓ MOL2 SDF SMILES Flexibase

41532898

Analogs

41532902
39849355
39849356
39849403

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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)	2.70	12.28	-67.55	1	9	0	124	451.479	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	11.39	-52.45	2	9	1	121	452.487	8	↓ MOL2 SDF SMILES Flexibase

41532902

Analogs

39849355
39849356
39849403

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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)	2.70	12.71	-66.8	1	9	0	124	451.479	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	11.83	-52.47	2	9	1	121	452.487	8	↓ MOL2 SDF SMILES Flexibase

41532906

Analogs

41532910
33583310
33583313

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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)	3.55	12.18	-67.71	1	6	0	78	485.378	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.29	-45.26	2	6	1	75	486.386	7	↓ MOL2 SDF SMILES Flexibase

41532910

Analogs

33583310
33583313

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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)	3.55	12.61	-71.56	1	6	0	78	485.378	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.73	-50.06	2	6	1	75	486.386	7	↓ MOL2 SDF SMILES Flexibase

41532914

Analogs

41532918
39849357
39849358
39849405

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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)	2.73	12.74	-71.61	1	9	0	124	451.479	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	11.86	-57.22	2	9	1	121	452.487	8	↓ MOL2 SDF SMILES Flexibase

41532918

Analogs

39849357
39849358
39849405

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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)	2.73	12.27	-68.76	1	9	0	124	451.479	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	11.39	-54.07	2	9	1	121	452.487	8	↓ MOL2 SDF SMILES Flexibase

41532922

Analogs

41532926
41532930
41532934
41532938
41532942

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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	12.24	-67.8	1	6	0	78	420.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	11.35	-44.48	2	6	1	75	421.517	7	↓ MOL2 SDF SMILES Flexibase

41532926

Analogs

41532930
41532934
41532938
41532942
33585827

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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	12.67	-70.02	1	6	0	78	420.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	11.79	-47.14	2	6	1	75	421.517	7	↓ MOL2 SDF SMILES Flexibase

41532930

Analogs

41532934
41532938
41532942
39849519
39849520

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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)	4.28	13.48	-67.78	1	6	0	78	448.563	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	12.6	-44.71	2	6	1	75	449.571	8	↓ MOL2 SDF SMILES Flexibase

41532934

Analogs

41532938
41532942
39849519
39849520
39849521

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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)	4.28	13.93	-70.02	1	6	0	78	448.563	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	13.04	-47.36	2	6	1	75	449.571	8	↓ MOL2 SDF SMILES Flexibase

41532938

Analogs

41532942
39849519
39849520
39849521

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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)	4.47	13.88	-67.96	1	6	0	78	462.59	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	13	-45.01	2	6	1	75	463.598	8	↓ MOL2 SDF SMILES Flexibase

41532942

Analogs

39849519
39849520
39849521

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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)	4.47	14.32	-69.99	1	6	0	78	462.59	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	13.44	-47.35	2	6	1	75	463.598	8	↓ MOL2 SDF SMILES Flexibase

41532946

Analogs

41532950
39849459
39849460
41532694

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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)	2.94	12.21	-69.62	1	8	0	104	464.518	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.33	-50.17	2	8	1	101	465.526	9	↓ MOL2 SDF SMILES Flexibase

41532950

Analogs

39849407
39849408
39849459

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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)	2.94	12.66	-73.86	1	8	0	104	464.518	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.77	-54.95	2	8	1	101	465.526	9	↓ MOL2 SDF SMILES Flexibase

41532978

Analogs

41532984
39849409
39849410
39849547

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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)	2.78	10.71	-71.36	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	9.82	-43.77	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41532984

Analogs

39849547
39849548
41532718

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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)	2.78	12.11	-56.04	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	11.35	-40.56	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41532988

Analogs

41532992
33584001
33584005

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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	10.86	-67.53	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	9.97	-45.14	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41532992

Analogs

33584001
33584005

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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	11.32	-68.56	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	10.42	-46.9	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41532996

Analogs

41533000
41533011
41533015
39849461
39849462

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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)	3.18	11.79	-67.11	1	7	0	87	450.535	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	10.9	-44.86	2	7	1	84	451.543	9	↓ MOL2 SDF SMILES Flexibase

41533000

Analogs

41533011
41533015
39849461
39849462
39849463

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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)	3.18	12.24	-68.15	1	7	0	87	450.535	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	11.35	-46.45	2	7	1	84	451.543	9	↓ MOL2 SDF SMILES Flexibase

41533004

Analogs

41533008
41532738
41532741

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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)	3.54	12.41	-66.87	1	7	0	87	464.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	11.52	-44.88	2	7	1	84	465.57	9	↓ MOL2 SDF SMILES Flexibase

41533008

Analogs

41532738
41532741
41533004

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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)	3.54	12.86	-68.25	1	7	0	87	464.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	11.97	-46.14	2	7	1	84	465.57	9	↓ MOL2 SDF SMILES Flexibase

41533011

Analogs

41533015
39849463
39849464
39849553

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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)	3.44	12.37	-67.02	1	7	0	87	462.546	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.48	-44.9	2	7	1	84	463.554	10	↓ MOL2 SDF SMILES Flexibase

41533015

Analogs

39849461
39849462
39849463

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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)	3.44	12.82	-68.15	1	7	0	87	462.546	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.93	-46.62	2	7	1	84	463.554	10	↓ MOL2 SDF SMILES Flexibase

41533019

Analogs

41533023
39849465
39849466
39849555

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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)	3.68	12.58	-66.85	1	7	0	87	464.562	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	11.7	-44.72	2	7	1	84	465.57	10	↓ MOL2 SDF SMILES Flexibase

41533023

Analogs

39849465
39849466
39849555

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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)	3.68	13.03	-67.88	1	7	0	87	464.562	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	12.15	-46.41	2	7	1	84	465.57	10	↓ MOL2 SDF SMILES Flexibase

41533027

Analogs

41533030
33588273
33588275

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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	10.87	-68.22	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.97	-45.79	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41533030

Analogs

33588273
33588275

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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	11.3	-71.59	1	7	0	87	436.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	10.42	-49.72	2	7	1	84	437.516	8	↓ MOL2 SDF SMILES Flexibase

41533034

Analogs

41533038
39849467
39849468
39849473

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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)	3.20	11.79	-68.02	1	7	0	87	450.535	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.9	-45.68	2	7	1	84	451.543	9	↓ MOL2 SDF SMILES Flexibase

41533038

Analogs

39849467
39849468
39849469

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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)	3.20	12.24	-71.46	1	7	0	87	450.535	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	11.35	-49.59	2	7	1	84	451.543	9	↓ MOL2 SDF SMILES Flexibase

41533042

Analogs

41533045
33582191
33582195

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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)	3.56	12.42	-68.37	1	7	0	87	464.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	11.52	-46.67	2	7	1	84	465.57	9	↓ MOL2 SDF SMILES Flexibase

41533045

Analogs

33582191
33582195

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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)	3.56	12.86	-69.72	1	7	0	87	464.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	11.97	-48.49	2	7	1	84	465.57	9	↓ MOL2 SDF SMILES Flexibase

41533049

Analogs

41533053
39849471
39849472
39849561

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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)	3.70	12.59	-67.77	1	7	0	87	464.562	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	11.7	-45.58	2	7	1	84	465.57	10	↓ MOL2 SDF SMILES Flexibase

41533053

Analogs

39849471
39849472
39849561

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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)	3.70	13.03	-71.22	1	7	0	87	464.562	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	12.15	-49.47	2	7	1	84	465.57	10	↓ MOL2 SDF SMILES Flexibase

41533057

Analogs

41533061
39849467
39849468
39849469

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)	3.47	12.37	-68.19	1	7	0	87	462.546	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	11.48	-46	2	7	1	84	463.554	10	↓ MOL2 SDF SMILES Flexibase

41533061

Analogs

39849469
39849470
39849559

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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)	3.47	12.81	-71.44	1	7	0	87	462.546	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	11.93	-49.79	2	7	1	84	463.554	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545062
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 = 545062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545062&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": "545062"        

    });
</script>

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