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ZINC Item

Suppliers, Protomers, & Similar Substances

19988856

Analogs

44509816

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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)	1.57	4.53	-43.16	2	5	1	54	318.507	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.34	-54.73	2	5	1	57	318.507	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.7	-124.73	3	5	2	58	319.515	6	↓ MOL2 SDF SMILES Flexibase

36878980

Analogs

45663910
15022073

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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)	1.97	6.55	-38.79	2	5	1	46	298.451	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.17	-45.28	2	5	1	49	298.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.57	-112.49	3	5	2	51	299.459	4	↓ MOL2 SDF SMILES Flexibase

37216528

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)	0.75	5.37	-58.89	2	6	1	66	298.407	4	↓ MOL2 SDF SMILES Flexibase

37216549

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)	1.55	5.4	-48.98	2	5	1	49	294.419	5	↓ MOL2 SDF SMILES Flexibase

37216551

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)	0.66	2.89	-58.7	4	7	1	92	299.395	4	↓ MOL2 SDF SMILES Flexibase

37232529

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)	2.47	6.99	-79.34	4	3	2	33	279.472	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.71	-33.66	3	3	1	32	278.464	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.92	-38.71	3	3	1	32	278.464	3	↓ MOL2 SDF SMILES Flexibase

37232533

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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)	1.59	2.41	-48.31	5	5	1	75	283.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	2.16	-40.31	5	5	1	75	283.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	3.2	-115.09	6	5	2	80	284.448	2	↓ MOL2 SDF SMILES Flexibase

37236773

Analogs

37786462
45664101
45684544

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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)	1.77	4.62	-38.54	2	3	1	23	264.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.82	-105.04	3	3	2	24	265.445	4	↓ MOL2 SDF SMILES Flexibase

37236775

Analogs

45664102
45684550

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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)	3.29	9.57	-77.29	3	3	2	21	295.515	5	↓ MOL2 SDF SMILES Flexibase

37236789

Analogs

45664130
45684615

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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	3.3	-40.57	4	5	1	63	269.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	4.31	-115.08	5	5	2	67	270.421	3	↓ MOL2 SDF SMILES Flexibase

37236803

Analogs

43901314
43901318
43901712
43901715
43980439

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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)	2.54	5.85	-33.69	2	3	1	20	308.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.65	-40.18	2	3	1	23	308.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.95	-83.16	3	3	2	21	309.42	5	↓ MOL2 SDF SMILES Flexibase

37236922

Analogs

45664101
45684544

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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)	1.98	8.33	-80.71	3	3	2	21	265.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.06	-106.99	3	3	2	24	265.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.84	-38.58	2	3	1	23	264.437	5	↓ MOL2 SDF SMILES Flexibase

37236925

Analogs

45664102
45684550

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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)	3.49	9.76	-79.21	3	3	2	21	295.515	6	↓ MOL2 SDF SMILES Flexibase

37236939

Analogs

44657911
45664130
45684615

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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)	1.09	3.51	-41.41	4	5	1	63	269.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	2.31	-48.16	4	5	1	66	269.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	4.54	-118.87	5	5	2	67	270.421	4	↓ MOL2 SDF SMILES Flexibase

37236953

Analogs

43901314
43901318
43901712
43901715
43980439

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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)	2.74	6.06	-34.84	2	3	1	20	308.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.86	-40.28	2	3	1	23	308.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	8.18	-84.35	3	3	2	21	309.42	6	↓ MOL2 SDF SMILES Flexibase

37241294

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)	0.85	3.14	-49.61	2	5	1	57	314.475	5	↓ MOL2 SDF SMILES Flexibase

37241297

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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	0.64	-58.58	4	7	1	100	319.451	4	↓ MOL2 SDF SMILES Flexibase

37248541

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)	1.31	6.39	-76.94	3	3	2	21	227.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	7.39	-180.63	4	3	3	25	228.404	3	↓ MOL2 SDF SMILES Flexibase

37284202

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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	1.86	-43.42	3	5	1	52	293.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.01	-41.5	3	5	1	49	293.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.03	-110.92	4	5	2	53	294.443	5	↓ MOL2 SDF SMILES Flexibase

37284203

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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)	-0.18	-0.66	-53.54	5	7	1	95	298.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	0.48	-47.29	5	7	1	92	298.411	4	↓ MOL2 SDF SMILES Flexibase

37317991

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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)	0.46	4.58	-49.83	2	4	1	40	264.393	3	↓ MOL2 SDF SMILES Flexibase

37317992

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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)	1.98	7.28	-40.66	2	4	1	37	294.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	8.31	-119.56	3	4	2	41	295.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	6.04	-47.91	2	4	1	40	294.463	4	↓ MOL2 SDF SMILES Flexibase

37317999

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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	2.13	-60.1	4	6	1	83	269.369	2	↓ MOL2 SDF SMILES Flexibase

37318007

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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)	1.22	4.63	-51.5	2	4	1	40	308.368	4	↓ MOL2 SDF SMILES Flexibase

37318488

Analogs

37826916
37827337

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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)	-0.97	0.42	-52.47	4	6	1	83	283.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.97	1.59	-46.73	4	6	1	80	283.396	4	↓ MOL2 SDF SMILES Flexibase

37318522

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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)	-0.17	0.34	-43.47	4	5	1	66	279.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	1.54	-40.77	4	5	1	63	279.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	2.53	-110.87	5	5	2	67	280.416	5	↓ MOL2 SDF SMILES Flexibase

37318527

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)	-1.06	-2.16	-52.84	6	7	1	109	284.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	-0.99	-47.09	6	7	1	106	284.384	4	↓ MOL2 SDF SMILES Flexibase

37318840

Analogs

37814185

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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)	-0.40	4.8	-63.02	2	6	1	66	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	3.79	-18.87	1	6	0	62	297.399	4	↓ MOL2 SDF SMILES Flexibase

37318861

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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)	0.40	4.79	-53.94	2	5	1	49	294.419	5	↓ MOL2 SDF SMILES Flexibase

37318863

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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	2.29	-64.02	4	7	1	92	299.395	4	↓ MOL2 SDF SMILES Flexibase

37318914

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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)	1.54	5.92	-50.54	2	4	1	40	292.447	4	↓ MOL2 SDF SMILES Flexibase

37318915

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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)	0.66	3.41	-60.73	4	6	1	83	297.423	3	↓ MOL2 SDF SMILES Flexibase

37319079

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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	6.79	-41.43	2	4	1	37	282.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.61	-48.08	2	4	1	40	282.452	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	7.84	-117.94	3	4	2	41	283.46	5	↓ MOL2 SDF SMILES Flexibase

37319114

Analogs

37786462

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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)	2.54	9.11	-81.61	3	3	2	21	279.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.62	-38.61	2	3	1	23	278.464	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.83	-35.44	2	3	1	20	278.464	6	↓ MOL2 SDF SMILES Flexibase

37319120

Analogs

44657911
45664130
45684615

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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)	1.65	4.29	-42.19	4	5	1	63	283.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	3.09	-48.22	4	5	1	66	283.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.32	-120.12	5	5	2	67	284.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54085
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 = 54085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54085&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": "54085"        

    });
</script>

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