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ZINC Item

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48452970

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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)	2.98	5.72	-9.88	2	4	0	54	338.18	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.07	-37.88	3	4	1	55	339.188	4	↓ MOL2 SDF SMILES Flexibase

62462344

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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	4.78	-11.12	2	5	0	63	305.765	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	5.13	-38.57	3	5	1	64	306.773	5	↓ MOL2 SDF SMILES Flexibase

12537522

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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	4.95	-13.3	2	4	0	54	259.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	5.23	-39.69	3	4	1	55	260.292	4	↓ MOL2 SDF SMILES Flexibase

54450596

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43192412

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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)	3.79	7.17	-13.13	2	4	0	54	297.402	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.52	-39.05	3	4	1	55	298.41	5	↓ MOL2 SDF SMILES Flexibase

56692020

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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	6.77	-12.31	2	6	0	74	346.818	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	7.13	-40.43	3	6	1	76	347.826	5	↓ MOL2 SDF SMILES Flexibase

56693884

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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)	2.12	6.06	-20	2	6	0	74	346.818	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	6.42	-44.09	3	6	1	76	347.826	5	↓ MOL2 SDF SMILES Flexibase

56695130

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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)	1.88	3.68	-22.95	3	6	0	83	332.791	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	4.04	-49.92	4	6	1	84	333.799	5	↓ MOL2 SDF SMILES Flexibase

56703221

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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	5.14	-13.66	2	5	0	63	303.337	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	5.49	-41.9	3	5	1	64	304.345	6	↓ MOL2 SDF SMILES Flexibase

56718487

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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)	2.32	4.39	-14.74	2	5	0	63	307.3	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.74	-43.29	3	5	1	64	308.308	5	↓ MOL2 SDF SMILES Flexibase

56752529

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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)	2.51	4.89	-14.73	2	5	0	63	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	5.25	-41.02	3	5	1	64	286.355	5	↓ MOL2 SDF SMILES Flexibase

56756436

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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	10.07	-16.23	1	6	0	66	378.476	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	10.43	-42.91	2	6	1	67	379.484	9	↓ MOL2 SDF SMILES Flexibase

56758418

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52267899

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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	8.89	-10.99	1	5	0	54	327.428	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.25	-35.81	2	5	1	56	328.436	7	↓ MOL2 SDF SMILES Flexibase

56758419

Analogs

52267899

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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	8.89	-11.72	1	5	0	54	327.428	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.25	-35.67	2	5	1	56	328.436	7	↓ MOL2 SDF SMILES Flexibase

56771611

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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)	3.68	8.73	-11.49	1	5	0	54	367.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.09	-35.37	2	5	1	56	368.379	7	↓ MOL2 SDF SMILES Flexibase

56775185

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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	9.32	-14.26	1	6	0	66	354.454	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	9.68	-37.61	2	6	1	67	355.462	7	↓ MOL2 SDF SMILES Flexibase

56781946

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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	4.91	-13.33	2	5	0	63	350.216	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	5.26	-39.17	3	5	1	64	351.224	5	↓ MOL2 SDF SMILES Flexibase

56782007

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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)	2.51	4.95	-12.99	2	5	0	63	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	5.3	-38.5	3	5	1	64	286.355	5	↓ MOL2 SDF SMILES Flexibase

56790052

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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)	2.28	7.71	-16.64	1	7	0	75	342.399	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.07	-41.94	2	7	1	76	343.407	6	↓ MOL2 SDF SMILES Flexibase

57731101

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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)	1.41	8.15	-17.56	1	6	0	66	340.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	8.52	-40.99	2	6	1	67	341.435	6	↓ MOL2 SDF SMILES Flexibase

61331487

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Popular Name: propyl propyl

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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	9.63	-12.27	1	6	0	72	341.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.99	-38.78	2	6	1	73	342.419	8	↓ MOL2 SDF SMILES Flexibase

52468854

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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	5.91	-13.37	2	5	0	63	299.374	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	6.26	-40.6	3	5	1	64	300.382	7	↓ MOL2 SDF SMILES Flexibase

64547358

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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)	4.01	9.55	-10.35	1	5	0	54	341.455	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	9.91	-35.09	2	5	1	56	342.463	8	↓ MOL2 SDF SMILES Flexibase

69687962

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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)	3.41	6.5	-14.18	2	5	0	63	353.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	6.85	-41.34	3	5	1	64	354.352	7	↓ MOL2 SDF SMILES Flexibase

66968461

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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	5.17	-12.92	2	6	0	72	349.818	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	5.51	-41.45	3	6	1	74	350.826	8	↓ MOL2 SDF SMILES Flexibase

69776008

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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)	2.08	4.6	-14.79	2	6	0	88	347.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.95	-44.05	3	6	1	89	348.448	6	↓ MOL2 SDF SMILES Flexibase

69809737

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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)	3.04	5.38	-15.32	2	5	0	63	321.327	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	5.73	-42.58	3	5	1	64	322.335	6	↓ MOL2 SDF SMILES Flexibase

40546878

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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)	2.12	5.76	-49.63	2	6	-1	94	284.295	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	6.11	-62.52	3	6	0	95	285.303	5	↓ MOL2 SDF SMILES Flexibase

40546879

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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	5.42	-59.68	2	6	-1	94	284.295	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.77	-78.48	3	6	0	95	285.303	5	↓ MOL2 SDF SMILES Flexibase

41637496

Analogs

36720621

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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	5.26	-15.32	2	5	0	71	283.331	5	↓ MOL2 SDF SMILES Flexibase

41639226

Analogs

41703447

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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	5.34	-23.08	2	5	0	71	283.331	5	↓ MOL2 SDF SMILES Flexibase

49414994

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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)	2.31	5.06	-11.22	2	4	0	54	277.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.4	-39.12	3	4	1	55	278.282	4	↓ MOL2 SDF SMILES Flexibase

41705130

Analogs

43333823
47590025
47604251
48470167

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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	3.03	-14.5	3	5	0	74	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	3.48	-40.68	4	5	1	75	286.355	5	↓ MOL2 SDF SMILES Flexibase

41705134

Analogs

43333823
47590025
47604251
48470167

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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	3.01	-15.1	3	5	0	74	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	3.45	-41.15	4	5	1	75	286.355	5	↓ MOL2 SDF SMILES Flexibase

41705137

Analogs

43192412
48470478
251860

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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)	1.64	3.04	-16.52	3	5	0	74	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	3.49	-40.96	4	5	1	75	286.355	5	↓ MOL2 SDF SMILES Flexibase

41705141

Analogs

43192412
48470478
251860

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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)	1.64	3	-16.2	3	5	0	74	285.347	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	3.44	-40.77	4	5	1	75	286.355	5	↓ MOL2 SDF SMILES Flexibase

67584199

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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)	3.34	6.24	-13.98	2	5	0	63	353.344	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	6.59	-39.66	3	5	1	64	354.352	7	↓ MOL2 SDF SMILES Flexibase

41707924

Analogs

43333823

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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	3.61	-49.08	5	5	1	82	285.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	3.97	-86.57	6	5	2	83	286.379	5	↓ MOL2 SDF SMILES Flexibase

41707927

Analogs

43333823

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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	3.61	-47.45	5	5	1	82	285.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	3.97	-85.65	6	5	2	83	286.379	5	↓ MOL2 SDF SMILES Flexibase

41707930

Analogs

43192412
43192414
48470478
251860
155733

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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)	-0.06	3.61	-50.48	5	5	1	82	285.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	3.97	-86.61	6	5	2	83	286.379	5	↓ MOL2 SDF SMILES Flexibase

41707933

Analogs

43192412
43192414
48470478
251860
155733

Draw Identity 99% 90% 80% 70%

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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)	-0.06	3.6	-51.56	5	5	1	82	285.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	3.96	-87.24	6	5	2	83	286.379	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3746
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 = 3746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3746&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": "3746"        

    });
</script>

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