ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

40771093

Analogs

40771103
40771105
53344220
53344250
53435661

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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)	1.70	7.09	-80.63	3	3	2	21	241.423	4	↓ MOL2 SDF SMILES Flexibase

40771103

Analogs

40771105
53344220
53344250
53435661
53435757

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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)	2.37	8.27	-79.62	3	3	2	21	269.477	5	↓ MOL2 SDF SMILES Flexibase

40771105

Analogs

53344220
53344250
53435661
53435757
40771093

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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)	2.07	7.75	-81.07	3	3	2	21	255.45	5	↓ MOL2 SDF SMILES Flexibase

40771113

Analogs

53389433
53389450

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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)	2.58	8.49	-82.13	3	3	2	21	269.477	6	↓ MOL2 SDF SMILES Flexibase

40771920

Analogs

40771923
40771927
40771931
49197924
37167269

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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)	2.50	8.42	-80.2	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase

40771923

Analogs

40771927
40771931
49197924
40771920
37167269

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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)	2.50	7.9	-79.83	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase

40771927

Analogs

40771931
49197924
40771920
40771923
37167269

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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)	2.50	8.74	-83.71	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase

40771931

Analogs

49197924
40771920
40771923
40771927
37167269

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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)	2.50	8.22	-79.76	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase

40771942

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)	2.15	8.03	-129.46	3	5	2	51	299.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.78	-48.58	2	5	1	49	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.84	-40.47	2	5	1	46	298.451	6	↓ MOL2 SDF SMILES Flexibase

40772077

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)	1.86	7.19	-119.69	3	3	2	24	265.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	6.01	-35.09	2	3	1	20	264.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.95	-40.12	2	3	1	23	264.437	5	↓ MOL2 SDF SMILES Flexibase

40772080

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)	3.37	8.63	-117.57	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.94	-202.67	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase

40772116

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)	0.97	4.67	-129.72	5	5	2	67	270.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	2.43	-50.18	4	5	1	66	269.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	3.48	-42.67	4	5	1	63	269.413	4	↓ MOL2 SDF SMILES Flexibase

40772136

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)	2.62	7.22	-120.57	3	3	2	24	309.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	4.98	-41.78	2	3	1	23	308.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.03	-35.63	2	3	1	20	308.412	6	↓ MOL2 SDF SMILES Flexibase

40772212

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	4.86	-84.36	4	3	2	33	227.396	4	↓ MOL2 SDF SMILES Flexibase

37319516

Analogs

44686110
44686112
45650496
45650498

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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)	2.24	7.97	-124.56	3	5	2	51	299.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	6.04	-45.95	2	5	1	49	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.22	-37.9	2	5	1	46	298.451	6	↓ MOL2 SDF SMILES Flexibase

37319517

Analogs

44686110
44686112
45650496
45650498

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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)	2.24	8.24	-124.9	3	5	2	51	299.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	6.39	-42.82	2	5	1	49	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.07	-38.93	2	5	1	46	298.451	6	↓ MOL2 SDF SMILES Flexibase

37319672

Analogs

44686871
44686873

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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)	1.95	7.13	-114.27	3	3	2	24	265.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	6.25	-35.29	2	3	1	20	264.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.32	-37.89	2	3	1	23	264.437	5	↓ MOL2 SDF SMILES Flexibase

37319673

Analogs

44686871
44686873

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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)	1.95	7.41	-115.86	3	3	2	24	265.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	6.38	-31.9	2	3	1	20	264.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.56	-34.91	2	3	1	23	264.437	5	↓ MOL2 SDF SMILES Flexibase

37319674

Analogs

44686881
44686883
45692954
45692957

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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)	3.46	8.6	-111.7	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.76	-36	2	3	1	23	294.507	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	10.85	-202.12	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase

37319675

Analogs

44686881
44686883
45692954
45692957

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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)	3.46	8.9	-113.93	3	3	2	24	295.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.05	-32.96	2	3	1	23	294.507	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	11.15	-202.94	4	3	3	25	296.523	6	↓ MOL2 SDF SMILES Flexibase

37319692

Analogs

44687006
44687008

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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	4.61	-125.04	5	5	2	67	270.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	2.83	-47.98	4	5	1	66	269.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.74	-45.14	4	5	1	63	269.413	4	↓ MOL2 SDF SMILES Flexibase

37319693

Analogs

44687006
44687008

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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	4.89	-125.34	5	5	2	67	270.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.04	-44.39	4	5	1	66	269.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.85	-37.93	4	5	1	63	269.413	4	↓ MOL2 SDF SMILES Flexibase

37319706

Analogs

42768087
42768090
42782004
42782005
44687181

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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)	2.71	7.11	-115.68	3	3	2	24	309.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.32	-39.46	2	3	1	23	308.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.23	-37.2	2	3	1	20	308.412	6	↓ MOL2 SDF SMILES Flexibase

37319707

Analogs

42768087
42768090
44687181
44687184

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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)	2.71	7.44	-116.8	3	3	2	24	309.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.59	-36.5	2	3	1	23	308.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.41	-31.53	2	3	1	20	308.412	6	↓ MOL2 SDF SMILES Flexibase

49574845

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)	2.26	8.88	-195.33	4	3	3	25	256.458	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	7.84	-78.4	3	3	2	21	255.45	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.63	-30.88	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase

49574849

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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)	2.26	8.46	-195.84	4	3	3	25	256.458	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	7.44	-80	3	3	2	21	255.45	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.24	-32.52	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase

49574851

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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)	2.26	8.78	-196.02	4	3	3	25	256.458	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	7.77	-79.75	3	3	2	21	255.45	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.56	-32.02	2	3	1	20	254.442	4	↓ MOL2 SDF SMILES Flexibase

49574955

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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)	1.62	6.58	-117.74	3	3	2	24	251.418	5	↓ MOL2 SDF SMILES Flexibase

49574956

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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)	3.13	8.04	-115.64	3	3	2	24	281.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	9.14	-81.65	3	3	2	21	281.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.83	-38.29	2	3	1	23	280.48	6	↓ MOL2 SDF SMILES Flexibase

49574971

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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)	0.73	4.06	-127.78	5	5	2	67	256.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.86	-41.77	4	5	1	63	255.386	4	↓ MOL2 SDF SMILES Flexibase

49574988

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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)	2.38	6.6	-118.68	3	3	2	24	295.393	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 518126
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 = 518126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518126&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": "518126"        

    });
</script>

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