ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41544807

Analogs

41544810
41544865
41544868
41544943
41544946

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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)	3.21	9.88	-65.89	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.13	-48.22	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41544810

Analogs

41544865
41544868
41544943
41544946
41544807

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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)	3.21	10.33	-70.71	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.58	-54.16	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41544813

Analogs

41544816
41544582
41544585
33515383

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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)	3.32	9.47	-62.66	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	8.71	-43.83	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544816

Analogs

41544582
41544585
41544813

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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)	3.32	10.49	-67.74	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.74	-52.23	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544819

Analogs

41544822
19880099

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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)	3.35	9.96	-68.32	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.21	-51.16	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544822

Analogs

41544819
33515385

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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)	3.35	10.4	-74.02	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.65	-58.32	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544825

Analogs

41544828
19880070

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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)	3.37	9.96	-65.76	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.21	-51.58	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544828

Analogs

19880070

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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)	3.37	10.4	-71.21	1	7	0	83	452.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.65	-58.16	2	7	1	81	453.49	6	↓ MOL2 SDF SMILES Flexibase

41544831

Analogs

41544834
41544601
41544604
33515387

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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)	3.86	10.39	-67.09	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	9.64	-50.28	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41544834

Analogs

41544601
41544604
41544831

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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)	3.86	10.84	-72.61	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	10.09	-57.25	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41544837

Analogs

41544838
19880075

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.41	-65.11	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.66	-50.72	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41544838

Analogs

41544837
33515441

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.85	-70.46	1	7	0	83	468.937	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	10.1	-57.19	2	7	1	81	469.945	6	↓ MOL2 SDF SMILES Flexibase

41544841

Analogs

41544844
41544613
41544616
33515389

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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)	4.49	10.87	-66.52	1	7	0	83	503.382	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	10.12	-52.84	2	7	1	81	504.39	6	↓ MOL2 SDF SMILES Flexibase

41544844

Analogs

41544613
41544616
41544841

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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)	4.49	11.3	-72.66	1	7	0	83	503.382	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	10.54	-60.19	2	7	1	81	504.39	6	↓ MOL2 SDF SMILES Flexibase

41544847

Analogs

41544850
41544619
41544622
33515393

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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)	3.14	10.54	-66.68	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.79	-57.44	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41544850

Analogs

41544847
33515393

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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)	3.14	11.02	-69.58	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.27	-61.82	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41544853

Analogs

41544856
19880080

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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)	3.99	10.5	-66.92	1	7	0	83	513.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.75	-50.3	2	7	1	81	514.396	6	↓ MOL2 SDF SMILES Flexibase

41544856

Analogs

41544853
33515445

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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)	3.99	10.94	-72.47	1	7	0	83	513.388	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.19	-57.27	2	7	1	81	514.396	6	↓ MOL2 SDF SMILES Flexibase

41544859

Analogs

41544862
35521147
35521149

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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)	3.17	10.59	-67.8	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.84	-58.94	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41544862

Analogs

35521147
35521149

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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)	3.17	11.03	-74.07	1	10	0	129	479.489	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	10.28	-66	2	10	1	126	480.497	7	↓ MOL2 SDF SMILES Flexibase

41544865

Analogs

41544868
41544875
41544807
41544810
33515425

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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)	3.65	10.57	-65.97	1	7	0	83	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.82	-48.31	2	7	1	81	449.527	6	↓ MOL2 SDF SMILES Flexibase

41544868

Analogs

41544875
41544807
41544810
41544865

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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)	3.65	10.99	-70.74	1	7	0	83	448.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	10.24	-54.24	2	7	1	81	449.527	6	↓ MOL2 SDF SMILES Flexibase

41544871

Analogs

41544875
41544878
41544881
20193163

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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)	4.72	11.81	-66.08	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	11.07	-48.62	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41544875

Analogs

41544878
41544881
41544865
41544868
41544871

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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)	4.72	12.26	-70.8	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	11.5	-54.31	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41544878

Analogs

41544881
41544871
41544875
20193163

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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)	4.91	12.2	-66.24	1	7	0	83	490.6	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	11.45	-48.84	2	7	1	81	491.608	7	↓ MOL2 SDF SMILES Flexibase

41544881

Analogs

41544871
41544875
41544878

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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)	4.91	12.64	-70.85	1	7	0	83	490.6	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	11.89	-54.27	2	7	1	81	491.608	7	↓ MOL2 SDF SMILES Flexibase

41544884

Analogs

41544887
41544654
41544657
33515395

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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)	3.38	10.52	-68.93	1	9	0	110	492.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.76	-55.34	2	9	1	107	493.536	8	↓ MOL2 SDF SMILES Flexibase

41544887

Analogs

41544884
33515395

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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)	3.38	10.96	-75.3	1	9	0	110	492.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	10.21	-62.68	2	9	1	107	493.536	8	↓ MOL2 SDF SMILES Flexibase

41544908

Analogs

41544910
41544980
41544983
41544678
41544681

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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	8.98	-70.4	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.23	-47.68	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544910

Analogs

41544980
41544983
41544908
33515449

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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	9.81	-68.17	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.05	-50.59	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544913

Analogs

41544916
41544974
41544977
20193194

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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	9.2	-65.39	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	8.45	-48.97	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544916

Analogs

41544974
41544977
41544913
20193194

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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	9.64	-69.82	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	8.88	-54.51	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544919

Analogs

41544922
41544931
41544934
41544992
41544995

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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)	3.62	10.12	-65.13	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.37	-48.84	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544922

Analogs

41544931
41544934
41544992
41544995
41544919

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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)	3.62	10.55	-69.63	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.8	-54.29	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544925

Analogs

41544928
41544698
41544702

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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)	3.98	10.72	-66.12	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	9.99	-49.15	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41544928

Analogs

41544698
41544702
41544925

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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)	3.98	11.15	-70.62	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.39	-54.58	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41544931

Analogs

41544934
41544705
41544708
41544919

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.7	-65.1	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.95	-49.07	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41544934

Analogs

41544705
41544708
41544919

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	11.14	-69.55	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	10.38	-54.37	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41544937

Analogs

41544940
41544710
41544713
20193168

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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)	4.12	10.91	-64.97	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	10.17	-48.74	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41544940

Analogs

41544710
41544713
41544937

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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)	4.12	11.34	-69.38	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	10.61	-54.14	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41544943

Analogs

41544946
41544807
41544810
33515451

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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	9.19	-66.87	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	8.44	-50.14	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544946

Analogs

41544807
41544810
41544943

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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	9.63	-72.74	1	8	0	93	464.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	8.88	-57.02	2	8	1	90	465.526	7	↓ MOL2 SDF SMILES Flexibase

41544949

Analogs

41544953
41544968
41544971
41544723
41544727

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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)	3.64	10.11	-66.67	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.36	-50.09	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544953

Analogs

41544968
41544971
41544949
33515453

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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)	3.64	10.55	-72.57	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.81	-56.9	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544956

Analogs

41544959
41544730
41544733

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	10.74	-68.02	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	10	-50.52	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41544959

Analogs

41544730
41544733
41544956

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	11.13	-74.16	1	8	0	93	492.572	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	10.38	-57.84	2	8	1	90	493.58	8	↓ MOL2 SDF SMILES Flexibase

41544962

Analogs

41544965
41544736
41544739
33515409

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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)	4.14	10.91	-66.49	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.16	-50.03	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41544965

Analogs

41544736
41544739
41544962

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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)	4.14	11.35	-72.28	1	8	0	93	492.572	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.61	-56.73	2	8	1	90	493.58	9	↓ MOL2 SDF SMILES Flexibase

41544968

Analogs

41544971
41544742
41544745
41544949

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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)	3.91	10.71	-66.95	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	9.96	-50.45	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

41544971

Analogs

41544742
41544745
41544949

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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)	3.91	11.14	-72.48	1	8	0	93	490.556	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.37	-56.93	2	8	1	90	491.564	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546755
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 = 546755 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546755&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": "546755"        

    });
</script>

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