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ZINC Item

Suppliers, Protomers, & Similar Substances

20119112

Analogs

20600055
23362433

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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)	3.36	9.73	-40.28	3	4	1	46	406.472	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.68	-12.42	2	4	0	44	405.464	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	8.52	-50.64	3	4	1	49	406.472	8	↓ MOL2 SDF SMILES Flexibase

20119244

Analogs

20601485
23362330

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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)	3.40	9.08	-36.8	3	4	1	46	408.9	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.26	-56.93	3	4	1	49	408.9	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.97	-11.82	2	4	0	44	407.892	7	↓ MOL2 SDF SMILES Flexibase

20235906

Analogs

19939307

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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	7.43	-37.16	3	5	1	55	404.481	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	5.37	-12.63	2	5	0	54	403.473	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.65	-50.54	3	5	1	58	404.481	9	↓ MOL2 SDF SMILES Flexibase

20358798

Analogs

45649886
45649888

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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	10.12	-39.01	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.25	-121.55	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20358799

Analogs

45649886
45649888

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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	9.98	-37.47	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.15	-121.36	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20358800

Analogs

45649886
45649888

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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	10.02	-37.94	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.14	-121.98	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

20358801

Analogs

45649886
45649888

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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	10.14	-36.64	2	2	1	16	281.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	11.27	-121.89	3	2	2	21	282.431	5	↓ MOL2 SDF SMILES Flexibase

22780274

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)	2.68	7.85	-41.74	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase

22780280

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)	2.68	7.76	-41.49	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase

22780288

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)	2.87	8.49	-41.07	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase

22780295

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)	2.87	8.36	-41.98	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase

22780302

Analogs

36996449
36996450
37047744

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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)	3.07	7.31	-37.47	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.08	-35.1	2	5	1	48	357.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	8.54	-111.9	3	5	2	49	358.482	8	↓ MOL2 SDF SMILES Flexibase

22780308

Analogs

36996449
36996450
37047744

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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)	3.07	7.22	-36.93	2	5	1	44	357.474	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.06	-35.87	2	5	1	48	357.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	8.39	-111.69	3	5	2	49	358.482	8	↓ MOL2 SDF SMILES Flexibase

23358286

Analogs

23362060
23362071
23373994
22915883
20780689

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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	7.87	-38.93	3	5	1	55	402.946	9	↓ MOL2 SDF SMILES Flexibase

23358397

Analogs

32577611
32578196
20599889

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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)	3.03	8.07	-40.81	3	5	1	55	438.926	9	↓ MOL2 SDF SMILES Flexibase

23358551

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)	3.07	7.59	-44.17	3	4	1	46	394.873	6	↓ MOL2 SDF SMILES Flexibase

23358647

Analogs

23361120
23158828

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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	8.88	-41.93	3	4	1	46	426.89	7	↓ MOL2 SDF SMILES Flexibase

23358887

Analogs

23359368
20255225
20166778

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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	8.64	-41.04	3	5	1	55	396.555	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.67	-126.03	4	5	2	59	397.563	8	↓ MOL2 SDF SMILES Flexibase

23359208

Analogs

23361938
23362311

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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	7.61	-55.95	3	5	1	58	416.973	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.52	-13.02	2	5	0	54	415.965	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.69	-135.87	4	5	2	59	417.981	7	↓ MOL2 SDF SMILES Flexibase

23359368

Analogs

23360599
23358887
20255225

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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	8.14	-40.48	3	5	1	55	382.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.35	-131.71	4	5	2	59	383.536	7	↓ MOL2 SDF SMILES Flexibase

23359395

Analogs

23362749

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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)	2.45	5.47	-39.89	4	5	1	66	354.474	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.71	-127.17	5	5	2	70	355.482	7	↓ MOL2 SDF SMILES Flexibase

23359438

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)	3.21	7.21	-55.21	3	6	1	67	446.999	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	6.14	-12.38	2	6	0	63	445.991	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.32	-133.31	4	6	2	69	448.007	11	↓ MOL2 SDF SMILES Flexibase

23359737

Analogs

39552341

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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	7.91	-36.99	3	5	1	55	438.926	9	↓ MOL2 SDF SMILES Flexibase

23359848

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)	2.81	7.19	-60.78	3	6	1	67	432.972	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.1	-14.83	2	6	0	63	431.964	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.29	-141.03	4	6	2	69	433.98	9	↓ MOL2 SDF SMILES Flexibase

23359884

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)	3.70	9.81	-38.13	3	4	1	46	422.927	7	↓ MOL2 SDF SMILES Flexibase

23360137

Analogs

23361152

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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)	3.59	7.64	-54.53	3	6	1	67	461.026	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	6.56	-12.78	2	6	0	63	460.018	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.74	-134.1	4	6	2	69	462.034	10	↓ MOL2 SDF SMILES Flexibase

23360335

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)	2.98	9.31	-125.28	4	6	0	59	440.632	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	9.22	-37.66	3	6	1	58	439.624	12	↓ MOL2 SDF SMILES Flexibase

23360498

Analogs

20998437

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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)	4.62	12.47	-44.77	2	5	1	46	459.054	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	13.51	-142.48	3	5	2	51	460.062	9	↓ MOL2 SDF SMILES Flexibase

23360580

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)	3.41	6.96	-40.51	4	5	1	66	402.946	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	8.18	-127.8	5	5	2	70	403.954	7	↓ MOL2 SDF SMILES Flexibase

23360599

Analogs

23359368
20166778

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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	8.02	-40.63	3	5	1	55	382.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	9.23	-132.01	4	5	2	59	383.536	7	↓ MOL2 SDF SMILES Flexibase

23361120

Analogs

23358647
23158828

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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)	4.31	11.21	-41.68	3	4	1	46	454.944	8	↓ MOL2 SDF SMILES Flexibase

23361152

Analogs

23360137

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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)	3.59	7.53	-51.02	3	6	1	67	461.026	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	6.58	-11.36	2	6	0	63	460.018	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.66	-131.61	4	6	2	69	462.034	10	↓ MOL2 SDF SMILES Flexibase

23361157

Analogs

19839904
20454813

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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)	2.31	8.08	-46.74	3	6	1	72	382.484	8	↓ MOL2 SDF SMILES Flexibase

23361491

Analogs

20137090

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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	8.94	-38.9	3	4	1	46	352.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	10.15	-130.56	4	4	2	50	353.51	7	↓ MOL2 SDF SMILES Flexibase

23361565

Analogs

20601029

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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)	3.03	7.96	-41.77	3	5	1	55	438.926	9	↓ MOL2 SDF SMILES Flexibase

23361571

Analogs

20905936

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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	8.32	-47.54	3	6	1	67	461.026	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	7.31	-10.61	2	6	0	63	460.018	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	10.42	-129.42	4	6	2	69	462.034	9	↓ MOL2 SDF SMILES Flexibase

23361586

Analogs

23362783
23362921
23363159

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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	7.87	-37.23	3	4	1	46	374.455	7	↓ MOL2 SDF SMILES Flexibase

23361599

Analogs

20449895
20599359

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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	8.9	-35.67	3	4	1	46	426.89	7	↓ MOL2 SDF SMILES Flexibase

23361700

Analogs

23362798

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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)	4.04	9.75	-43.2	3	4	1	46	440.917	8	↓ MOL2 SDF SMILES Flexibase

23361811

Analogs

20166778

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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	9.66	-40	3	5	1	55	410.582	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	10.87	-132.39	4	5	2	59	411.59	8	↓ MOL2 SDF SMILES Flexibase

23361904

Analogs

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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)	2.92	8.51	-46.17	3	7	1	81	460.982	11	↓ MOL2 SDF SMILES Flexibase

23361938

Analogs

23362311
23359208

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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)	4.60	11.46	-54.5	2	5	1	49	459.054	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	10.42	-10.39	1	5	0	45	458.046	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	13.51	-137.27	3	5	2	51	460.062	9	↓ MOL2 SDF SMILES Flexibase

23361943

Analogs

23362874

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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	8.21	-52.44	3	6	1	67	461.026	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.13	-13.17	2	6	0	63	460.018	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	10.41	-130.01	4	6	2	69	462.034	9	↓ MOL2 SDF SMILES Flexibase

23362067

Analogs

20775630

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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)	3.06	7.51	-44.19	3	5	1	55	438.926	9	↓ MOL2 SDF SMILES Flexibase

23362085

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)	3.58	7.92	-57.42	3	5	1	58	416.973	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.78	-11.98	2	5	0	54	415.965	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.05	-134.03	4	5	2	59	417.981	8	↓ MOL2 SDF SMILES Flexibase

23362091

Analogs

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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)	3.31	9.58	-44.74	3	6	1	72	430.956	9	↓ MOL2 SDF SMILES Flexibase

23362202

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)	3.82	10.61	-39.52	3	6	1	58	507.621	13	↓ MOL2 SDF SMILES Flexibase

23362311

Analogs

23359208
23361938

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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	7.61	-52.5	3	5	1	58	416.973	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.67	-11.44	2	5	0	54	415.965	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.75	-133.42	4	5	2	59	417.981	7	↓ MOL2 SDF SMILES Flexibase

23362330

Analogs

20119244
20601485

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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)	3.02	8.05	-40.78	3	4	1	46	394.873	6	↓ MOL2 SDF SMILES Flexibase

23362424

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)	3.60	9.28	-40.27	3	5	1	55	470.943	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22699
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 = 22699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22699&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": "22699"        

    });
</script>

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