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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35368131

Analogs

44516297
44517692

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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	7.99	-38.3	2	5	1	62	296.778	4	↓ MOL2 SDF SMILES Flexibase

35368132

Analogs

44516297
44517692

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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	7.91	-40.44	2	5	1	62	296.778	4	↓ MOL2 SDF SMILES Flexibase

35625040

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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)	3.59	9.45	-34.41	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.93	-110.2	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625042

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)	3.59	9.62	-33.55	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.05	-111.93	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625044

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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)	3.59	9.13	-36.18	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.04	-112.61	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35625046

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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)	3.59	9.57	-36.57	2	2	1	16	314.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.99	-109.46	3	2	2	21	315.288	4	↓ MOL2 SDF SMILES Flexibase

35628673

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)	3.07	5.69	-33.11	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.32	-107.96	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628674

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)	3.07	5.41	-35.27	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.38	-112.18	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628675

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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)	3.07	5.43	-38.56	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.36	-110.3	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

35628676

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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)	3.07	5.51	-37.4	3	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.34	-111.52	4	3	2	41	262.397	3	↓ MOL2 SDF SMILES Flexibase

20005256

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)	2.09	7.55	-44.84	2	6	1	72	292.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	8.73	-134.13	3	6	2	76	293.367	5	↓ MOL2 SDF SMILES Flexibase

20005259

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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	7.45	-54.28	2	6	1	72	292.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	8.73	-138.76	3	6	2	76	293.367	5	↓ MOL2 SDF SMILES Flexibase

36967877

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)	3.45	9.15	-33.75	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.58	-107.12	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

36967879

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)	3.45	8.73	-33.36	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.43	-110.22	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

36967881

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)	3.45	9.04	-32.43	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.46	-110.23	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

36967883

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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)	3.45	8.4	-37.37	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.58	-107.13	3	2	2	21	260.425	4	↓ MOL2 SDF SMILES Flexibase

36968331

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)	3.62	8.68	-37.01	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.45	-116.35	3	2	2	21	278.415	4	↓ MOL2 SDF SMILES Flexibase

36968333

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)	3.62	8.76	-36.47	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.52	-117.46	3	2	2	21	278.415	4	↓ MOL2 SDF SMILES Flexibase

36968335

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)	3.62	8.82	-37.73	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.48	-117.63	3	2	2	21	278.415	4	↓ MOL2 SDF SMILES Flexibase

36968337

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)	3.62	9.27	-39.21	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.75	-113.52	3	2	2	21	278.415	4	↓ MOL2 SDF SMILES Flexibase

36975591

Analogs

20358203

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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)	4.13	9.12	-36.02	2	2	1	16	293.862	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	9.91	-115.27	3	2	2	21	294.87	4	↓ MOL2 SDF SMILES Flexibase

36975593

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)	4.13	9.21	-35.46	2	2	1	16	293.862	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	9.96	-116.29	3	2	2	21	294.87	4	↓ MOL2 SDF SMILES Flexibase

36975595

Analogs

20358203

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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)	4.13	9.27	-36.72	2	2	1	16	293.862	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	9.93	-116.57	3	2	2	21	294.87	4	↓ MOL2 SDF SMILES Flexibase

36975597

Analogs

20358203

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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)	4.13	9.73	-38.27	2	2	1	16	293.862	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	10.21	-112.55	3	2	2	21	294.87	4	↓ MOL2 SDF SMILES Flexibase

37090027

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)	2.86	6.95	-34.62	2	3	1	26	279.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.93	-109.33	3	3	2	30	280.387	4	↓ MOL2 SDF SMILES Flexibase

37090028

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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)	2.86	7.24	-33.73	2	3	1	26	279.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.86	-108.1	3	3	2	30	280.387	4	↓ MOL2 SDF SMILES Flexibase

37090029

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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)	2.86	7.07	-35.39	2	3	1	26	279.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.88	-108.49	3	3	2	30	280.387	4	↓ MOL2 SDF SMILES Flexibase

37090030

Analogs

45654065
45654067

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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)	2.86	6.97	-37.76	2	3	1	26	279.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	7.89	-108.99	3	3	2	30	280.387	4	↓ MOL2 SDF SMILES Flexibase

37106030

Analogs

20477531
20477534
20477552
20477554
20967680

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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)	3.50	7.44	-37.54	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.29	-114.78	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37106031

Analogs

20477531
20477534
20477552
20477554
20967680

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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)	3.50	7.63	-36.29	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.34	-116.31	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37106032

Analogs

20477531
20477534
20477552
20477554
20967680

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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)	3.50	7.56	-37.53	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.35	-116.37	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37106033

Analogs

20477531
20477534
20477552
20477554
20967680

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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)	3.50	7.36	-41.05	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.29	-114.75	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37107854

Analogs

19946109
19946107

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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)	4.46	10.78	-35.11	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	10.92	-108.17	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

37107855

Analogs

19946109
19946107

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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)	4.46	9.73	-32.25	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	10.47	-109.18	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

37107856

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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)	4.46	11.02	-36	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	10.7	-108.51	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

37107857

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19946109
19946107

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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)	4.46	9.91	-37.85	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	10.89	-107.87	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

62999775

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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	4.59	-34.82	3	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.28	-108.83	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase

62999776

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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)	1.70	4.28	-35.26	3	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.18	-107.53	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase

62999777

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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)	1.70	4.31	-38.28	3	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.18	-107.41	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase

62999778

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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)	1.70	4.41	-36.55	3	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.70	5.28	-108.87	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase

55016009

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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	7.9	-35.96	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase

55016012

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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)	0.89	8.11	-35.24	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase

55016015

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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)	0.89	8.13	-35.62	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase

55016017

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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	7.8	-37.55	2	3	1	40	256.373	4	↓ MOL2 SDF SMILES Flexibase

55108531

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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)	2.00	8.46	-88.36	3	5	2	39	335.492	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.96	-35.84	2	5	1	38	334.484	8	↓ MOL2 SDF SMILES Flexibase

55108533

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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)	2.00	8.42	-106.54	3	5	2	39	335.492	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.91	-35.65	2	5	1	38	334.484	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	9.46	-199.98	4	5	3	44	336.5	8	↓ MOL2 SDF SMILES Flexibase

37211626

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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)	2.90	7.73	-33.27	2	3	1	26	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.68	-106.69	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37211627

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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)	2.90	7.64	-34.1	2	3	1	26	275.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.69	-104.56	3	3	2	30	276.424	5	↓ MOL2 SDF SMILES Flexibase

37211628

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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)	3.50	7.06	-36.96	2	3	1	26	362.238	5	↓ MOL2 SDF SMILES Flexibase

37211629

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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)	3.50	6.98	-39.96	2	3	1	26	362.238	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15987
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 = 15987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15987&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": "15987"        

    });
</script>

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