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ZINC Item

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49629883

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)	0.79	2.6	-52.82	2	5	1	57	298.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	1.16	-9.88	1	5	0	53	297.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.82	-114.28	3	5	2	58	299.44	6	↓ MOL2 SDF SMILES Flexibase

32070410

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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)	1.56	5.81	-117.36	4	6	2	81	314.817	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.45	-56.91	3	6	1	80	313.809	5	↓ MOL2 SDF SMILES Flexibase

32070413

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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)	1.56	6.09	-125.37	4	6	2	81	314.817	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.78	-58.66	3	6	1	80	313.809	5	↓ MOL2 SDF SMILES Flexibase

32070913

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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	2.54	-126.14	5	5	2	65	315.845	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	0.95	-78.66	3	5	0	66	313.829	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	0.16	-54.17	4	5	1	64	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070916

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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	2.57	-108.21	5	5	2	65	315.845	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	1	-70.96	3	5	0	66	313.829	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	0.2	-53.39	4	5	1	64	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070918

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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)	1.07	4.06	-110.9	4	5	2	54	315.845	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	1.59	-55.48	3	5	1	53	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070921

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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)	1.07	4.01	-127.51	4	5	2	54	315.845	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	1.54	-55.35	3	5	1	53	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070924

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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	-0.68	-44.97	4	5	1	64	314.837	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.7	-114.76	5	5	2	65	315.845	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.19	-118.69	5	5	2	65	315.845	6	↓ MOL2 SDF SMILES Flexibase

32070929

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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	-0.79	-45.28	4	5	1	64	314.837	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.65	-110.7	5	5	2	65	315.845	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.1	-119.68	5	5	2	65	315.845	6	↓ MOL2 SDF SMILES Flexibase

32070936

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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	2.92	-109.32	5	5	2	65	315.845	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	1.25	-71.22	3	5	0	66	313.829	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	0.45	-53.79	4	5	1	64	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070938

Analogs

32088432
32088434
32088437
32088441
32088446

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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	2.92	-109.34	5	5	2	65	315.845	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	1.25	-71.27	3	5	0	66	313.829	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	0.45	-53.8	4	5	1	64	314.837	5	↓ MOL2 SDF SMILES Flexibase

32070948

Analogs

32088505
32088509
32088522
32088526

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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)	1.35	2.12	-115.93	5	4	2	56	316.243	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	0.42	-44.76	3	4	0	57	314.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	-0.36	-47.17	4	4	1	54	315.235	3	↓ MOL2 SDF SMILES Flexibase

32070950

Analogs

32088505
32088509
32088522
32088526

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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)	1.35	2.18	-115.78	5	4	2	56	316.243	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	0.48	-43.94	3	4	0	57	314.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	-0.31	-47.2	4	4	1	54	315.235	3	↓ MOL2 SDF SMILES Flexibase

32070954

Analogs

45665566
45665568

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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)	1.14	2.36	-121	5	4	2	56	316.243	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	0.51	-72.43	3	4	0	57	314.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	-0.11	-49.8	4	4	1	54	315.235	3	↓ MOL2 SDF SMILES Flexibase

32070959

Analogs

32088514
32088518
32088530
32088535
45665566

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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)	1.14	2.35	-120.81	5	4	2	56	316.243	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	0.51	-72.26	3	4	0	57	314.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	-0.12	-49.63	4	4	1	54	315.235	3	↓ MOL2 SDF SMILES Flexibase

44829838

Analogs

20433132

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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)	0.62	4.44	-15.62	2	4	0	50	291.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.66	-47.77	3	4	1	51	292.428	4	↓ MOL2 SDF SMILES Flexibase

44829839

Analogs

20433132

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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)	0.62	4.49	-17.22	2	4	0	50	291.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.71	-55.81	3	4	1	51	292.428	4	↓ MOL2 SDF SMILES Flexibase

44829841

Analogs

20433132
20494663

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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)	1.12	5.2	-6.27	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	7.43	-42.1	3	4	1	51	306.455	5	↓ MOL2 SDF SMILES Flexibase

44829842

Analogs

20433132
20494663

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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)	1.12	4.95	-6.33	2	4	0	50	305.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	7.17	-41.68	3	4	1	51	306.455	5	↓ MOL2 SDF SMILES Flexibase

35253511

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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	5.01	-38.28	2	3	1	29	269.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	3.65	-3.34	1	3	0	24	268.788	4	↓ MOL2 SDF SMILES Flexibase

35622989

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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)	3.27	6.16	-8.05	1	4	0	36	275.396	5	↓ MOL2 SDF SMILES Flexibase

46672025

Analogs

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Popular Name: ethyl ethyl

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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)	4.75	6.32	-8.01	1	6	0	62	381.904	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	8.15	-52.34	2	6	1	63	382.912	7	↓ MOL2 SDF SMILES Flexibase

46672027

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Popular Name: ethyl ethyl

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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)	4.75	6.29	-8.02	1	6	0	62	381.904	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	8.05	-50.9	2	6	1	63	382.912	7	↓ MOL2 SDF SMILES Flexibase

52036421

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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)	1.46	6.42	-28.28	3	4	1	44	247.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.64	-94.66	4	4	2	45	248.374	5	↓ MOL2 SDF SMILES Flexibase

52036423

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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)	1.96	7.17	-28.6	3	4	1	44	261.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	9.39	-95.72	4	4	2	45	262.401	6	↓ MOL2 SDF SMILES Flexibase

35635848

Analogs

39952204
39952205
39952222

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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)	2.19	7.61	-48.84	0	6	-1	73	319.381	5	↓ MOL2 SDF SMILES Flexibase

20119381

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)	1.20	4.4	-46.82	3	6	1	66	367.901	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.39	-46.24	3	6	1	66	367.901	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	2.01	-7.88	2	6	0	65	366.893	7	↓ MOL2 SDF SMILES Flexibase

20119503

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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)	2.08	5.86	-35.26	1	4	1	26	285.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.72	-35.49	1	4	1	26	285.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.39	-4.39	0	4	0	25	284.787	4	↓ MOL2 SDF SMILES Flexibase

71497681

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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)	-1.10	3.66	-37.28	2	6	0	78	298.314	5	↓ MOL2 SDF SMILES Flexibase

71497684

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)	-1.10	3.7	-37.84	2	6	0	78	298.314	5	↓ MOL2 SDF SMILES Flexibase

20129905

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)	2.05	6.23	-7.72	0	3	0	24	311.223	3	↓ MOL2 SDF SMILES Flexibase

20129907

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)	2.05	6.05	-7.49	0	3	0	24	311.223	3	↓ MOL2 SDF SMILES Flexibase

20130171

Analogs

38575718
39971522
383286
1255409

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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)	0.82	3.94	-86	4	3	2	35	221.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	3.81	-90.21	4	3	2	35	221.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	1.47	-45.67	3	3	1	34	220.34	3	↓ MOL2 SDF SMILES Flexibase

52833514

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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)	0.64	3.4	-7.22	3	5	0	65	234.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	5.61	-42.01	4	5	1	66	235.311	3	↓ MOL2 SDF SMILES Flexibase

71509110

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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)	2.12	5	-36.26	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.73	-2	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509111

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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)	2.12	5.29	-36.25	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	4	-2.22	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509112

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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)	2.14	4.96	-35.94	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	3.67	-2.23	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509113

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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)	2.14	4.96	-36	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	3.68	-2.38	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509114

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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)	2.17	4.97	-35.88	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.68	-2.16	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509115

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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)	2.17	4.97	-35.88	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.69	-2.39	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509116

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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)	2.28	5.23	-35.91	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.96	-2	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509117

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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)	2.28	5.12	-36.21	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.85	-1.72	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71509152

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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)	2.04	4.99	-39.02	2	2	1	20	205.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.61	-2.07	1	2	0	15	204.317	2	↓ MOL2 SDF SMILES Flexibase

71511154

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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)	1.83	4.17	-34.54	2	2	1	20	209.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	2.88	-3.93	1	2	0	15	208.28	2	↓ MOL2 SDF SMILES Flexibase

71511155

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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)	1.83	4.34	-36.94	2	2	1	20	209.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.06	-3.76	1	2	0	15	208.28	2	↓ MOL2 SDF SMILES Flexibase

71520652

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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)	0.77	4.57	-40.9	2	3	1	37	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.23	-6.19	1	3	0	32	218.3	3	↓ MOL2 SDF SMILES Flexibase

71520653

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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)	0.77	4.69	-40.32	2	3	1	37	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.34	-5.99	1	3	0	32	218.3	3	↓ MOL2 SDF SMILES Flexibase

71520984

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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)	2.63	5.73	-35.68	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.45	-2.02	1	2	0	15	218.344	3	↓ MOL2 SDF SMILES Flexibase

71520985

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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)	2.63	5.73	-35.67	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.46	-2.21	1	2	0	15	218.344	3	↓ MOL2 SDF SMILES Flexibase

71520987

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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)	2.54	6.18	-36.5	2	2	1	20	219.352	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.91	-2.1	1	2	0	15	218.344	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4775
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 = 4775 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4775&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": "4775"        

    });
</script>

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