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ZINC Item

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36128239

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.73	1.03	-51.79	4	6	1	90	263.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.54	0.86	-58.6	3	6	0	96	262.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.73	0.65	-8.77	3	6	0	88	262.313	4	↓ MOL2 SDF SMILES Flexibase

36128240

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.73	1.03	-51.76	4	6	1	90	263.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.54	0.86	-58.92	3	6	0	96	262.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.73	0.65	-8.81	3	6	0	88	262.313	4	↓ MOL2 SDF SMILES Flexibase

36128713

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.38	4.74	-97.82	4	3	2	45	221.348	5	↓ MOL2 SDF SMILES Flexibase

36128714

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.38	5.41	-100.36	4	3	2	45	221.348	5	↓ MOL2 SDF SMILES Flexibase

36128721

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	2.79	-45.23	3	3	1	44	206.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	4.27	-36.43	3	3	1	43	206.313	4	↓ MOL2 SDF SMILES Flexibase

36128722

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	2.8	-44.27	3	3	1	44	206.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	4.24	-36.66	3	3	1	43	206.313	4	↓ MOL2 SDF SMILES Flexibase

36128723

Analogs

42899257
42899260
42901478
42901481
42901484

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.16	3.18	-114.15	4	3	2	45	193.294	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	0.93	-41.82	3	3	1	44	192.286	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	1.39	-96.85	4	3	2	45	193.294	3	↓ MOL2 SDF SMILES Flexibase

36128724

Analogs

42899257
42899260
42901478
42901481
42901484

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.16	3.85	-118.79	4	3	2	45	193.294	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	2.03	-44.87	3	3	1	44	192.286	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	2.49	-88.95	4	3	2	45	193.294	3	↓ MOL2 SDF SMILES Flexibase

36128725

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.59	2.5	-39.94	3	3	1	44	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	3.97	-36.44	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase

36128726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.59	3.87	-44.49	3	3	1	44	220.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.92	-36.11	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase

36128727

Analogs

41042623
41042624

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.88	-44.21	3	3	1	44	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.72	-32.91	3	3	1	43	234.367	5	↓ MOL2 SDF SMILES Flexibase

36128728

Analogs

41042623
41042624

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.38	-52.47	3	3	1	44	234.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.59	-34.25	3	3	1	43	234.367	5	↓ MOL2 SDF SMILES Flexibase

36128729

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	4.57	-90.67	4	5	2	65	278.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	2.41	-46.54	3	5	1	64	277.392	6	↓ MOL2 SDF SMILES Flexibase

36128730

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	5.21	-93.95	4	5	2	65	278.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	3.44	-47.4	3	5	1	64	277.392	6	↓ MOL2 SDF SMILES Flexibase

36128731

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.26	5.2	-97.75	4	5	2	65	292.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	2.95	-48.39	3	5	1	64	291.419	7	↓ MOL2 SDF SMILES Flexibase

36128732

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.26	5.2	-96.99	4	5	2	65	292.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	2.95	-47.4	3	5	1	64	291.419	7	↓ MOL2 SDF SMILES Flexibase

36133026

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	6.49	-49.33	0	5	-1	73	245.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	6.95	-61.9	1	5	0	75	246.266	3	↓ MOL2 SDF SMILES Flexibase

36133028

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.12	6.49	-49.35	0	5	-1	73	245.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	6.95	-61.89	1	5	0	75	246.266	3	↓ MOL2 SDF SMILES Flexibase

36133029

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	8.22	-51.35	0	5	-1	73	275.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	8.69	-65.13	1	5	0	75	276.336	6	↓ MOL2 SDF SMILES Flexibase

36133031

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	8.22	-51.36	0	5	-1	73	275.328	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	8.68	-65.12	1	5	0	75	276.336	6	↓ MOL2 SDF SMILES Flexibase

36133032

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.15	6.66	-49.23	0	5	-1	73	247.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	7.13	-60.97	1	5	0	75	248.282	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	5.15	-36.75	2	5	1	72	249.29	4	↓ MOL2 SDF SMILES Flexibase

36133034

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.15	6.66	-49.22	0	5	-1	73	247.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	7.12	-60.97	1	5	0	75	248.282	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	5.14	-36.74	2	5	1	72	249.29	4	↓ MOL2 SDF SMILES Flexibase

36133036

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	7.44	-57.05	0	5	-1	73	261.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	7.91	-66.74	1	5	0	75	262.309	5	↓ MOL2 SDF SMILES Flexibase

36133037

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	7.44	-57.05	0	5	-1	73	261.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	7.9	-66.68	1	5	0	75	262.309	5	↓ MOL2 SDF SMILES Flexibase

36133703

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.34	3.08	-54.17	0	6	-1	90	269.302	4	↓ MOL2 SDF SMILES Flexibase

36133704

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.34	3.43	-54.3	0	6	-1	90	269.302	4	↓ MOL2 SDF SMILES Flexibase

36133706

Analogs

37835857

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.20	4.63	-54.66	0	6	-1	90	297.356	6	↓ MOL2 SDF SMILES Flexibase

36133707

Analogs

37835857

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.20	4.99	-55.65	0	6	-1	90	297.356	6	↓ MOL2 SDF SMILES Flexibase

36133709

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.07	3.87	-50.84	0	6	-1	90	283.329	5	↓ MOL2 SDF SMILES Flexibase

36133711

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.07	4.21	-49.81	0	6	-1	90	283.329	5	↓ MOL2 SDF SMILES Flexibase

36134347

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	6.59	-9.61	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	7.06	-34.74	1	3	1	34	239.726	3	↓ MOL2 SDF SMILES Flexibase

36134348

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	6.59	-9.61	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	7.05	-34.73	1	3	1	34	239.726	3	↓ MOL2 SDF SMILES Flexibase

36134350

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.39	-10.65	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.85	-33.59	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134352

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.37	-10.52	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.82	-36.35	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134354

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.38	-10.52	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.84	-36.33	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134355

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.4	-10.61	0	3	0	33	238.718	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.86	-33.66	1	3	1	34	239.726	2	↓ MOL2 SDF SMILES Flexibase

36134357

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37829496
37829497

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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)	2.21	7.66	-9.99	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.12	-33.14	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134358

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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)	2.21	7.69	-9.06	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.15	-35.33	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134360

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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)	2.21	7.65	-9.91	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.11	-36.05	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134361

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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)	2.21	7.72	-9.17	0	3	0	33	311.223	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.17	-32.7	1	3	1	34	312.231	3	↓ MOL2 SDF SMILES Flexibase

36134363

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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)	2.01	8.14	-10.8	0	3	0	33	266.772	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.61	-35.38	1	3	1	34	267.78	5	↓ MOL2 SDF SMILES Flexibase

36134364

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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)	2.01	8.14	-10.82	0	3	0	33	266.772	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.6	-35.36	1	3	1	34	267.78	5	↓ MOL2 SDF SMILES Flexibase

36136564

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44647409
44647412

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.84	2.64	-49.98	3	4	1	61	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	2.24	-11.49	2	4	0	59	205.261	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.84	3.11	-92.02	4	4	2	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

36136566

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44647409
44647412

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.84	2.64	-49.99	3	4	1	61	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	2.24	-11.32	2	4	0	59	205.261	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.84	3.1	-92.02	4	4	2	62	207.277	2	↓ MOL2 SDF SMILES Flexibase

36136568

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.64	-46.2	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.19	-10.43	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	5.1	-91.36	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136569

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.56	-45.53	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.05	-9.33	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	5.02	-86.21	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136571

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.38	-46.6	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.22	-10.31	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	4.84	-86.88	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136573

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.53	-45.2	3	4	1	61	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.22	-9.15	2	4	0	59	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	4.99	-90.39	4	4	2	62	249.358	3	↓ MOL2 SDF SMILES Flexibase

36136574

Analogs

42795198
42795203

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	5.67	-50.21	3	4	1	61	262.377	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	6.14	-84.83	4	4	2	62	263.385	6	↓ MOL2 SDF SMILES Flexibase

36136576

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42795198
42795203

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	5.67	-50.17	3	4	1	61	262.377	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	6.13	-84.79	4	4	2	62	263.385	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62614
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 = 62614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62614&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": "62614"        

    });
</script>

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