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ZINC Item

Suppliers, Protomers, & Similar Substances

6728878

Analogs

21820066
36743101

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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	-1.58	-9.09	1	5	0	72	280.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	-1.01	-38.9	0	5	-1	74	279.341	3	↓ MOL2 SDF SMILES Flexibase

6728881

Analogs

36743101
36743310

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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)	2.76	5.46	-36.5	0	5	-1	74	293.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	5.35	-8.39	1	5	0	72	294.376	3	↓ MOL2 SDF SMILES Flexibase

6728894

Analogs

36743195

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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)	2.61	-1.38	-9.11	0	5	0	63	345.218	3	↓ MOL2 SDF SMILES Flexibase

10514382

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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)	2.83	0.16	-10.64	1	5	0	72	334.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	0.73	-35.59	0	5	-1	74	333.311	4	↓ MOL2 SDF SMILES Flexibase

10514991

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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)	1.92	-0.98	-13.29	1	6	0	95	311.75	3	↓ MOL2 SDF SMILES Flexibase

10515579

Analogs

7054463
7055198

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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)	0.53	-2.79	-15.73	1	7	0	92	323.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	-2.22	-40.23	0	7	-1	94	322.366	4	↓ MOL2 SDF SMILES Flexibase

52025555

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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	4.01	-37.46	0	6	-1	84	327.357	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	3.7	-9.22	1	6	0	81	328.365	5	↓ MOL2 SDF SMILES Flexibase

20001482

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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)	2.34	5.15	-10.5	0	5	0	63	298.339	4	↓ MOL2 SDF SMILES Flexibase

20003687

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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	3.1	-110.39	0	7	-2	114	312.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	3.02	-47.79	1	7	-1	112	313.286	4	↓ MOL2 SDF SMILES Flexibase

36157594

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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)	1.38	3.55	-34.61	0	6	-1	98	294.287	3	↓ MOL2 SDF SMILES Flexibase

36159316

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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)	1.43	2.87	-40.29	2	6	-1	100	328.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	2.52	-18.3	3	6	0	98	329.378	4	↓ MOL2 SDF SMILES Flexibase

13267351

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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)	1.60	2.95	-53.4	1	7	-1	112	295.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.03	-118.54	0	7	-2	114	294.288	4	↓ MOL2 SDF SMILES Flexibase

13267489

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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	3.53	-109.77	0	7	-2	114	328.733	4	↓ MOL2 SDF SMILES Flexibase

13268117

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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	3.53	-110.94	0	7	-2	114	328.733	4	↓ MOL2 SDF SMILES Flexibase

13269589

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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)	2.23	4.61	-113.51	0	7	-2	114	328.733	4	↓ MOL2 SDF SMILES Flexibase

58331410

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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)	0.29	-1.26	-49.25	2	8	-1	134	344.394	5	↓ MOL2 SDF SMILES Flexibase

58341961

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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)	2.29	3.3	-37.81	1	6	-1	86	348.326	6	↓ MOL2 SDF SMILES Flexibase

2788849

Analogs

48961859
428639

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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)	2.46	-2	-8.51	1	5	0	72	349.181	3	↓ MOL2 SDF SMILES Flexibase

2789632

Analogs

4884306

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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)	2.17	-1.13	-11.41	1	6	0	81	318.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	-0.56	-37.98	0	6	-1	83	317.293	5	↓ MOL2 SDF SMILES Flexibase

2789731

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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)	2.78	-1.23	-11.43	1	6	0	81	352.746	5	↓ MOL2 SDF SMILES Flexibase

2789792

Analogs

112169

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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)	2.13	-0.91	-11.37	1	6	0	81	318.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	-0.34	-39.2	0	6	-1	83	317.293	5	↓ MOL2 SDF SMILES Flexibase

62826607

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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)	2.36	4.75	-113.16	0	7	-2	114	373.184	4	↓ MOL2 SDF SMILES Flexibase

62831858

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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	1.74	-117.42	2	8	-2	140	309.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	1.58	-105.49	3	8	-1	142	310.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	-0.25	-43.75	3	8	-1	138	310.311	4	↓ MOL2 SDF SMILES Flexibase

62833208

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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)	0.88	1.67	-99.64	2	8	-2	140	309.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	1.39	-51.09	3	8	-1	138	310.311	4	↓ MOL2 SDF SMILES Flexibase

63009456

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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	3.73	-94.25	0	7	-2	114	312.278	4	↓ MOL2 SDF SMILES Flexibase

65551136

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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)	1.53	3.45	-13.05	1	6	0	84	310.375	5	↓ MOL2 SDF SMILES Flexibase

65551138

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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)	1.53	2.9	-11.96	1	6	0	84	310.375	5	↓ MOL2 SDF SMILES Flexibase

55592463

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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	2.27	-41.93	0	7	-1	93	383.299	7	↓ MOL2 SDF SMILES Flexibase

55595635

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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)	2.22	4.19	-32.98	0	7	-1	107	374.32	6	↓ MOL2 SDF SMILES Flexibase

65562714

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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)	1.71	6.52	-12.5	0	6	0	87	319.386	5	↓ MOL2 SDF SMILES Flexibase

55633621

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55633679

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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)	2.03	3.83	-45.32	1	7	-1	103	370.838	5	↓ MOL2 SDF SMILES Flexibase

55644340

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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	3.97	-42.4	0	6	-1	84	309.367	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	3.64	-9.62	1	6	0	81	310.375	5	↓ MOL2 SDF SMILES Flexibase

55644601

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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)	2.87	4.77	-42.31	0	6	-1	84	323.394	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	4.43	-9.33	1	6	0	81	324.402	6	↓ MOL2 SDF SMILES Flexibase

69772291

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Popular Name: methyl methyl

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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	4.58	-45.23	0	7	-1	101	341.34	5	↓ MOL2 SDF SMILES Flexibase

67244337

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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)	1.73	2.98	-41.66	1	7	-1	103	356.811	5	↓ MOL2 SDF SMILES Flexibase

48959545

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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)	2.06	4.67	-12.42	0	5	0	63	302.302	3	↓ MOL2 SDF SMILES Flexibase

48959980

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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)	3.22	5.2	-9.22	0	5	0	63	379.663	3	↓ MOL2 SDF SMILES Flexibase

48960196

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36743195
36743542

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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)	2.99	5.91	-9.3	0	5	0	63	359.245	3	↓ MOL2 SDF SMILES Flexibase

48961846

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34939297

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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)	2.20	3.09	-35.84	0	6	-1	84	315.758	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	2.78	-10.33	1	6	0	81	316.766	4	↓ MOL2 SDF SMILES Flexibase

48961859

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2788849

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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)	2.71	4.98	-9.96	0	5	0	63	363.208	3	↓ MOL2 SDF SMILES Flexibase

49306564

Analogs

7057640

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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)	1.99	2.72	-9.83	1	6	0	81	296.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	3.05	-42.21	0	6	-1	84	295.34	4	↓ MOL2 SDF SMILES Flexibase

49306658

Analogs

36743487

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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)	2.04	4.66	-12.35	0	5	0	63	302.302	3	↓ MOL2 SDF SMILES Flexibase

49306696

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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)	2.60	4.68	-38.07	0	5	-1	74	331.826	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	4.34	-8.74	1	5	0	72	332.834	4	↓ MOL2 SDF SMILES Flexibase

49335974

Analogs

4968820

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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)	2.63	5.82	-9.33	0	5	0	63	294.376	3	↓ MOL2 SDF SMILES Flexibase

49375396

Analogs

36743487
43473951

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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)	1.79	3.22	-35.76	0	5	-1	74	287.267	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	2.89	-12.09	1	5	0	72	288.275	3	↓ MOL2 SDF SMILES Flexibase

49539888

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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)	2.69	5.93	-12.48	0	6	0	67	355.847	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.28	-12.9	0	6	0	67	355.847	5	↓ MOL2 SDF SMILES Flexibase

49539890

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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)	2.49	5.92	-14.28	0	7	0	76	365.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	6.23	-13.82	0	7	0	76	365.455	6	↓ MOL2 SDF SMILES Flexibase

49539894

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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)	2.88	7.25	-12.15	0	6	0	67	349.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.72	-10.73	0	6	0	67	349.456	5	↓ MOL2 SDF SMILES Flexibase

49539898

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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)	3.57	7.83	-11.63	0	6	0	67	363.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.56	-12.53	0	6	0	67	363.483	6	↓ MOL2 SDF SMILES Flexibase

49539900

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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)	2.92	7.34	-12.19	0	6	0	67	349.456	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	6.99	-12.37	0	6	0	67	349.456	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3892
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 = 3892 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3892&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": "3892"        

    });
</script>

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