ZINC 12

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)	1.25	4.94	-9.97	0	5	0	41	278.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.29	-47.29	1	5	1	43	279.408	3	↓ MOL2 SDF SMILES Flexibase

12015549

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)	-0.15	0.39	-14.89	0	7	0	68	280.328	3	↓ MOL2 SDF SMILES Flexibase

12015719

Analogs

21235599
55009901

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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	-0.03	-18.57	0	6	0	58	250.302	1	↓ MOL2 SDF SMILES Flexibase

12015983

Analogs

21235636

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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)	-0.50	0.34	-17.25	0	6	0	58	278.356	2	↓ MOL2 SDF SMILES Flexibase

12025091

Analogs

21235826

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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)	0.48	0.85	-14.47	0	6	0	58	292.383	2	↓ MOL2 SDF SMILES Flexibase

36163530

Analogs

36164831
36165849
36190777
37841078
37841180

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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	1.82	-51.75	3	5	1	66	209.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	0.52	-9.27	2	5	0	61	208.265	1	↓ MOL2 SDF SMILES Flexibase

36164825

Analogs

36165845
36778202
37841077
37841202
37841470

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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)	-0.89	0.37	-11.27	1	5	0	52	194.238	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	2.71	-49.08	2	5	1	53	195.246	1	↓ MOL2 SDF SMILES Flexibase

36164831

Analogs

36165849
36190777
37841078
37841180
37841203

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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)	-0.45	1.72	-9.02	1	5	0	52	222.292	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	4.06	-45.61	2	5	1	53	223.3	1	↓ MOL2 SDF SMILES Flexibase

36165838

Analogs

37841470
37841636
37841741
37842172
37842256

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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)	-0.02	4.12	-48.17	2	5	1	53	223.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	1.92	-10.88	1	5	0	52	222.292	3	↓ MOL2 SDF SMILES Flexibase

36165842

Analogs

37841179
37841180
37841471
37841637
37841820

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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)	0.43	5.47	-45	2	5	1	53	251.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	3.27	-8.83	1	5	0	52	250.346	3	↓ MOL2 SDF SMILES Flexibase

36165845

Analogs

36778202
37841077
37841202
37841741
37841857

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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	3.37	-47.31	2	5	1	53	209.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	1.16	-10.99	1	5	0	52	208.265	2	↓ MOL2 SDF SMILES Flexibase

36165849

Analogs

36190777
37841078
37841180
37841203
37841607

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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	4.73	-44.27	2	5	1	53	237.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	2.5	-8.91	1	5	0	52	236.319	2	↓ MOL2 SDF SMILES Flexibase

22765309

Analogs

38478315
8736791

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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	-0.38	-16.79	0	6	0	51	238.291	2	↓ MOL2 SDF SMILES Flexibase

22765323

Analogs

9070568

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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	1.52	-16	0	6	0	51	266.345	4	↓ MOL2 SDF SMILES Flexibase

22765337

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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)	1.11	3.01	-15.75	0	6	0	51	294.399	6	↓ MOL2 SDF SMILES Flexibase

68912860

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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	1	-49.45	3	5	1	66	209.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	-0.33	-7.62	2	5	0	61	208.265	1	↓ MOL2 SDF SMILES Flexibase

68912866

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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	1.76	-50.25	3	5	1	66	209.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	0.44	-8.06	2	5	0	61	208.265	1	↓ MOL2 SDF SMILES Flexibase

68912870

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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	1.69	-48.54	3	5	1	66	209.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	0.36	-8.11	2	5	0	61	208.265	1	↓ MOL2 SDF SMILES Flexibase

68913551

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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)	-0.76	2.3	-49.81	2	5	1	55	223.3	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.76	0.98	-8.13	1	5	0	50	222.292	1	↓ MOL2 SDF SMILES Flexibase

68913555

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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)	-0.76	3.07	-50.65	2	5	1	55	223.3	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.76	1.75	-8.75	1	5	0	50	222.292	1	↓ MOL2 SDF SMILES Flexibase

68913557

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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)	-0.76	3.02	-49.04	2	5	1	55	223.3	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.76	1.68	-8.84	1	5	0	50	222.292	1	↓ MOL2 SDF SMILES Flexibase

62775067

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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)	-1.82	-0.8	-51.04	4	6	1	80	238.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.82	1.41	-118.31	5	6	2	81	239.323	4	↓ MOL2 SDF SMILES Flexibase

62775071

Analogs

57819928

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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)	-2.09	-1.56	-51.96	4	6	1	80	224.288	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.09	-1.96	-9.38	3	6	0	78	223.28	3	↓ MOL2 SDF SMILES Flexibase

62775075

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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)	-1.55	-0.01	-50.04	4	6	1	80	252.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.55	2.19	-109.65	5	6	2	81	253.35	5	↓ MOL2 SDF SMILES Flexibase

62775080

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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)	-1.34	0.26	-53.78	4	6	1	80	252.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.34	2.2	-121.06	5	6	2	81	253.35	4	↓ MOL2 SDF SMILES Flexibase

62775081

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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)	-1.34	0.37	-55.89	4	6	1	80	252.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.34	2.22	-122.71	5	6	2	81	253.35	4	↓ MOL2 SDF SMILES Flexibase

62775087

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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)	-1.04	0.77	-49.28	4	6	1	80	266.369	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.04	2.97	-104.01	5	6	2	81	267.377	6	↓ MOL2 SDF SMILES Flexibase

62775092

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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)	-0.95	0.65	-56.32	4	6	1	80	266.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	2.29	-130.3	5	6	2	81	267.377	5	↓ MOL2 SDF SMILES Flexibase

62775093

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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)	-0.95	0.57	-59.11	4	6	1	80	266.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.95	2.29	-121.44	5	6	2	81	267.377	5	↓ MOL2 SDF SMILES Flexibase

69132887

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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)	-0.39	2.02	-50.62	3	5	1	66	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	0.82	-7.88	2	5	0	61	236.319	1	↓ MOL2 SDF SMILES Flexibase

69132888

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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)	-0.39	3.14	-49.96	3	5	1	66	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	1.93	-8.16	2	5	0	61	236.319	1	↓ MOL2 SDF SMILES Flexibase

69132889

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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)	-0.39	3.1	-51.26	3	5	1	66	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	1.9	-8.22	2	5	0	61	236.319	1	↓ MOL2 SDF SMILES Flexibase

69132988

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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)	-0.54	2.67	-50.6	2	5	1	55	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.33	-8.44	1	5	0	50	236.319	1	↓ MOL2 SDF SMILES Flexibase

69132989

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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)	-0.54	3.56	-48.55	2	5	1	55	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	2.34	-8.43	1	5	0	50	236.319	1	↓ MOL2 SDF SMILES Flexibase

69132990

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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)	-0.54	3.49	-48.26	2	5	1	55	237.327	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	2.31	-8.26	1	5	0	50	236.319	1	↓ MOL2 SDF SMILES Flexibase

69133358

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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)	-0.32	3.24	-52.52	2	5	1	55	251.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	2.08	-9.01	1	5	0	50	250.346	1	↓ MOL2 SDF SMILES Flexibase

69133359

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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)	-0.32	4.37	-52.96	2	5	1	55	251.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	3.16	-9.67	1	5	0	50	250.346	1	↓ MOL2 SDF SMILES Flexibase

69133360

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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)	-0.32	4.32	-50.81	2	5	1	55	251.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	3.12	-9.62	1	5	0	50	250.346	1	↓ MOL2 SDF SMILES Flexibase

69489143

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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	1.57	-14.15	2	7	0	84	321.425	5	↓ MOL2 SDF SMILES Flexibase

64308964

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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	5.95	-44.52	2	5	1	53	265.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.77	-10.57	1	5	0	52	264.373	4	↓ MOL2 SDF SMILES Flexibase

55009901

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12015719
21235599

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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)	-0.23	3.07	-11.56	0	5	0	41	236.319	2	↓ MOL2 SDF SMILES Flexibase

55084739

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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)	-0.08	1.53	-7.73	3	6	0	78	251.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	3.4	-45.27	4	6	1	79	252.342	3	↓ MOL2 SDF SMILES Flexibase

55084740

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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)	-0.08	1.56	-7.65	3	6	0	78	251.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	3.43	-45.39	4	6	1	79	252.342	3	↓ MOL2 SDF SMILES Flexibase

55084812

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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)	0.31	2.59	-10.6	1	5	0	52	236.319	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	4.46	-45.68	2	5	1	53	237.327	3	↓ MOL2 SDF SMILES Flexibase

55084814

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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)	0.31	2.62	-10.67	1	5	0	52	236.319	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	4.43	-46.42	2	5	1	53	237.327	3	↓ MOL2 SDF SMILES Flexibase

55084833

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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)	0.76	3.94	-8.54	1	5	0	52	264.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.79	-43.26	2	5	1	53	265.381	3	↓ MOL2 SDF SMILES Flexibase

55084835

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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)	0.76	3.97	-8.52	1	5	0	52	264.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.81	-42.46	2	5	1	53	265.381	3	↓ MOL2 SDF SMILES Flexibase

55148017

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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)	0.45	2.79	-14.24	1	7	0	70	339.827	5	↓ MOL2 SDF SMILES Flexibase

69770716

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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)	1.42	3.85	-9.66	1	6	0	62	336.48	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	6.13	-45.39	2	6	1	63	337.488	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20860
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 = 20860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20860&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": "20860"        

    });
</script>

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