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ZINC Item

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52926395

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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)	2.94	5.86	-14.25	2	6	0	87	291.351	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.21	-59.31	3	6	1	92	292.359	6	↓ MOL2 SDF SMILES Flexibase

58328509

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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)	4.89	7.47	-7.84	2	3	0	41	342.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	8.56	-44.16	3	3	1	46	343.413	6	↓ MOL2 SDF SMILES Flexibase

69056954

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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)	3.38	9.26	-39.12	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.97	-9.23	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69056955

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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)	3.38	8.87	-39.17	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.58	-9.68	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69056956

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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)	3.38	8.85	-41.38	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.63	-9.6	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69056960

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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)	3.36	9.26	-39.55	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.97	-9.42	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69056961

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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)	3.36	8.85	-38.99	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.63	-8.78	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69056962

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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)	3.36	8.85	-39.04	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.63	-8.84	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69057039

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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)	3.33	9.55	-33.81	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.29	-8.27	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69057042

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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)	3.33	9.15	-33.93	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.9	-8.76	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69057043

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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)	3.33	9.15	-33.91	2	4	1	43	319.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.9	-8.82	1	4	0	42	318.461	6	↓ MOL2 SDF SMILES Flexibase

69063826

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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)	3.88	6.88	-14.05	2	4	0	65	333.863	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.82	-44.64	3	4	1	69	334.871	5	↓ MOL2 SDF SMILES Flexibase

69063831

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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)	3.88	7.15	-13.17	2	4	0	65	333.863	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.71	-41.85	3	4	1	69	334.871	5	↓ MOL2 SDF SMILES Flexibase

69063837

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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)	3.88	6.71	-12.43	2	4	0	65	333.863	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.61	-42.5	3	4	1	69	334.871	5	↓ MOL2 SDF SMILES Flexibase

69063842

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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)	3.88	6.96	-13.3	2	4	0	65	333.863	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.86	-45.56	3	4	1	69	334.871	5	↓ MOL2 SDF SMILES Flexibase

63002829

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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)	2.39	3.57	-10.48	3	4	0	61	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.57	-38.76	4	4	1	66	291.415	6	↓ MOL2 SDF SMILES Flexibase

63002830

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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)	2.39	3.67	-11.18	3	4	0	61	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.45	-36.36	4	4	1	66	291.415	6	↓ MOL2 SDF SMILES Flexibase

63002831

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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)	2.39	3.5	-9.05	3	4	0	61	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.47	-36.26	4	4	1	66	291.415	6	↓ MOL2 SDF SMILES Flexibase

63002832

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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)	2.39	3.56	-11.1	3	4	0	61	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.55	-38.71	4	4	1	66	291.415	6	↓ MOL2 SDF SMILES Flexibase

63003088

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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)	2.56	2.94	-11.29	3	4	0	61	276.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.03	-43	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

63003089

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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)	2.56	2.84	-10.95	3	4	0	61	276.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.03	-42.97	4	4	1	66	277.388	6	↓ MOL2 SDF SMILES Flexibase

55421799

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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	6.3	-7.99	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	7.56	-44.1	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase

55421803

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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	6.39	-9.82	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	7.56	-44.07	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase

55422235

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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)	3.00	5.86	-8.52	2	3	0	41	278.371	5	↓ MOL2 SDF SMILES Flexibase

55422236

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53156553
53156557

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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)	3.00	5.95	-9.79	2	3	0	41	278.371	5	↓ MOL2 SDF SMILES Flexibase

69812808

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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)	1.87	3.68	-13.09	3	6	0	88	348.443	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	4.84	-59.54	4	6	1	92	349.451	7	↓ MOL2 SDF SMILES Flexibase

66072904

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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)	3.38	7.32	-9.31	1	3	0	32	294.826	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.7	-41.34	2	3	1	37	295.834	5	↓ MOL2 SDF SMILES Flexibase

66191914

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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)	3.25	8.32	-40.74	2	3	1	34	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.07	-8.76	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

66212181

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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)	2.75	6.9	-8.92	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	8.26	-44.58	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase

66212632

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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)	3.31	7.78	-8.27	1	3	0	32	274.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.87	-41.55	2	3	1	37	275.416	5	↓ MOL2 SDF SMILES Flexibase

66212633

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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)	3.31	7.8	-8.85	1	3	0	32	274.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.87	-41.58	2	3	1	37	275.416	5	↓ MOL2 SDF SMILES Flexibase

42121865

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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)	3.26	8.93	-40.81	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase

42121866

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5762211

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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)	3.26	9.34	-40.75	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase

42121867

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5762211

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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)	3.26	9.34	-40.77	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase

42121868

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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)	3.26	8.92	-40.82	2	3	1	34	275.416	5	↓ MOL2 SDF SMILES Flexibase

42259551

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42259553
42259555
42259557

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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)	3.56	6.81	-8.92	2	3	0	41	292.398	5	↓ MOL2 SDF SMILES Flexibase

42259553

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42259555
42259557
42259551

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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)	3.56	6.9	-9.06	2	3	0	41	292.398	5	↓ MOL2 SDF SMILES Flexibase

42259555

Analogs

42259557
42259551
42259553

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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)	3.56	6.61	-7.83	2	3	0	41	292.398	5	↓ MOL2 SDF SMILES Flexibase

42259557

Analogs

42259551
42259553
42259555

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.56	6.74	-8.38	2	3	0	41	292.398	5	↓ MOL2 SDF SMILES Flexibase

42259640

Analogs

42259642
42259644
42259645

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)	3.80	7.48	-8.35	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

42259642

Analogs

42259644
42259645
42259640

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.80	7.27	-8.58	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

42259644

Analogs

42259645
42259640
42259642

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.80	7.28	-7.8	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

42259645

Analogs

42259640
42259642
42259644

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.80	7.07	-7.08	2	3	0	41	288.435	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25532
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 = 25532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25532&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": "25532"        

    });
</script>

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