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ZINC Item

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10505504

Analogs

65436979

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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)	0.52	-3.63	-57.55	4	6	1	89	297.404	4	↓ MOL2 SDF SMILES Flexibase

10505545

Analogs

33692742
44513171
65437081
4917319

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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)	0.29	-3.78	-56.52	4	6	1	89	283.377	4	↓ MOL2 SDF SMILES Flexibase

10505757

Analogs

10505762
42566825
42566827

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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)	0.04	-3.56	-53.79	4	6	1	89	283.377	4	↓ MOL2 SDF SMILES Flexibase

10505762

Analogs

42566825
42566827
10505757

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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)	0.04	-3.61	-49.13	4	6	1	89	283.377	4	↓ MOL2 SDF SMILES Flexibase

36754332

Analogs

48596343
49066867
49066871
49067302
26439282

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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)	0.06	0.67	-48.41	4	5	1	73	255.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.84	-31.76	4	5	1	76	255.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	1.95	-34.84	3	5	0	79	254.359	3	↓ MOL2 SDF SMILES Flexibase

14220846

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)	1.20	5.97	-54.92	2	6	1	73	284.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	3.06	-45.82	0	6	-1	78	282.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.79	-19.04	1	6	0	72	283.353	5	↓ MOL2 SDF SMILES Flexibase

62844288

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)	1.05	6.42	-70.5	2	6	0	87	297.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.26	-56.3	1	6	-1	85	296.372	4	↓ MOL2 SDF SMILES Flexibase

62844453

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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)	0.83	6.17	-73.25	2	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4	-63.19	1	6	-1	85	282.345	4	↓ MOL2 SDF SMILES Flexibase

62846537

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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)	1.39	6.91	-70.12	2	6	0	87	311.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.74	-55.86	1	6	-1	85	310.399	5	↓ MOL2 SDF SMILES Flexibase

62846746

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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)	1.17	6.64	-72.77	2	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.47	-62.73	1	6	-1	85	296.372	5	↓ MOL2 SDF SMILES Flexibase

62847309

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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	7.4	-73.25	2	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	5.23	-63.34	1	6	-1	85	310.399	6	↓ MOL2 SDF SMILES Flexibase

62876442

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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)	1.05	6.62	-53.29	2	6	0	87	297.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.82	-48.52	1	6	-1	85	296.372	4	↓ MOL2 SDF SMILES Flexibase

62876443

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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)	1.05	6.59	-52.59	2	6	0	87	297.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.8	-48.29	1	6	-1	85	296.372	4	↓ MOL2 SDF SMILES Flexibase

62876930

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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)	0.83	6.36	-53.74	2	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.56	-53.17	1	6	-1	85	282.345	4	↓ MOL2 SDF SMILES Flexibase

62876931

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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)	0.83	6.33	-53.03	2	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.53	-52.73	1	6	-1	85	282.345	4	↓ MOL2 SDF SMILES Flexibase

62877475

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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)	1.39	7.1	-52.27	2	6	0	87	311.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.31	-47.65	1	6	-1	85	310.399	5	↓ MOL2 SDF SMILES Flexibase

62877476

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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)	1.39	7.22	-48.39	2	6	0	87	311.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.63	-54.95	1	6	-1	85	310.399	5	↓ MOL2 SDF SMILES Flexibase

62877713

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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)	1.17	6.83	-52.67	2	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	5.05	-52.21	1	6	-1	85	296.372	5	↓ MOL2 SDF SMILES Flexibase

62877714

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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)	1.17	6.95	-52.79	2	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	5.36	-63.08	1	6	-1	85	296.372	5	↓ MOL2 SDF SMILES Flexibase

62878385

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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	7.6	-52.54	2	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	5.81	-52.5	1	6	-1	85	310.399	6	↓ MOL2 SDF SMILES Flexibase

62878387

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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	7.72	-52.7	2	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	6.13	-63.49	1	6	-1	85	310.399	6	↓ MOL2 SDF SMILES Flexibase

66882779

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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)	0.96	1.84	-15.49	1	7	0	83	360.505	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.99	-57.04	2	7	1	84	361.513	6	↓ MOL2 SDF SMILES Flexibase

66884041

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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)	0.70	1.98	-18.6	1	7	0	83	360.505	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.13	-55.57	2	7	1	84	361.513	6	↓ MOL2 SDF SMILES Flexibase

66884042

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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)	0.70	1.91	-21.93	1	7	0	83	360.505	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.11	-52.57	2	7	1	84	361.513	6	↓ MOL2 SDF SMILES Flexibase

69848783

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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	-0.11	-55.91	5	8	1	119	348.474	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.47	-52.14	4	8	0	121	347.466	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-2.67	-58.32	3	8	-1	119	346.458	6	↓ MOL2 SDF SMILES Flexibase

69848785

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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	-0.1	-56.21	5	8	1	119	348.474	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.47	-60.46	4	8	0	121	347.466	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-2.69	-49.29	3	8	-1	119	346.458	6	↓ MOL2 SDF SMILES Flexibase

70188286

Analogs

10495509

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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)	0.82	4.24	-104.16	5	5	2	74	284.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	2.06	-50.06	4	5	1	73	283.421	5	↓ MOL2 SDF SMILES Flexibase

70188446

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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)	0.60	3.97	-103.9	5	5	2	74	270.402	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	1.79	-53.86	4	5	1	73	269.394	5	↓ MOL2 SDF SMILES Flexibase

70189772

Analogs

10495509

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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)	1.80	6.11	-100.29	4	5	2	63	298.456	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	3.93	-45.38	3	5	1	62	297.448	6	↓ MOL2 SDF SMILES Flexibase

70189900

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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)	1.58	5.84	-99.91	4	5	2	63	284.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.66	-49.06	3	5	1	62	283.421	6	↓ MOL2 SDF SMILES Flexibase

70193169

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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)	1.52	4.23	-50.2	3	5	1	62	283.421	6	↓ MOL2 SDF SMILES Flexibase

70193171

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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)	1.52	3.63	-55.6	3	5	1	62	283.421	6	↓ MOL2 SDF SMILES Flexibase

70193696

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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)	1.74	3.91	-50.76	3	5	1	62	297.448	6	↓ MOL2 SDF SMILES Flexibase

70193698

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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)	1.74	4.36	-46.62	3	5	1	62	297.448	6	↓ MOL2 SDF SMILES Flexibase

49333174

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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	6.82	-47.47	2	5	1	56	298.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.2	-37.32	1	5	0	62	297.424	6	↓ MOL2 SDF SMILES Flexibase

42145595

Analogs

6280163
4346200
4346201

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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)	2.66	7.92	-43.85	2	4	1	46	282.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.3	-35.9	1	4	0	53	281.425	4	↓ MOL2 SDF SMILES Flexibase

42145596

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6280163
4346200
4346201

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.66	7.92	-43.86	2	4	1	46	282.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.3	-35.91	1	4	0	53	281.425	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9112
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 = 9112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9112&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": "9112"        

    });
</script>

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