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ZINC Item

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11997855

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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)	3.28	1.18	-48.66	2	6	1	65	395.936	10	↓ MOL2 SDF SMILES Flexibase

12000291

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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)	3.14	4.01	-49.77	1	7	1	63	439.989	12	↓ MOL2 SDF SMILES Flexibase

12218742

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55099764
55283645

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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)	2.66	1.66	-57.48	2	7	1	74	425.962	11	↓ MOL2 SDF SMILES Flexibase

58003825

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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)	1.50	6.81	-12.47	1	4	0	43	284.285	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	8.16	-59.76	2	4	1	47	285.293	5	↓ MOL2 SDF SMILES Flexibase

63002564

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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)	0.16	4.71	-48.84	3	5	1	68	247.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.6	-12.87	2	5	0	63	246.314	5	↓ MOL2 SDF SMILES Flexibase

63002565

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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)	0.16	4.69	-47.44	3	5	1	68	247.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.49	-12.83	2	5	0	63	246.314	5	↓ MOL2 SDF SMILES Flexibase

55019055

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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)	-0.74	7.1	-14.68	1	5	0	67	241.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	8.34	-53.47	2	5	1	71	242.306	5	↓ MOL2 SDF SMILES Flexibase

55019059

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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)	-0.74	7.07	-16.47	1	5	0	67	241.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	8.34	-55.49	2	5	1	71	242.306	5	↓ MOL2 SDF SMILES Flexibase

55019066

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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)	-0.18	7.47	-11.38	1	5	0	67	255.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	8.3	-48.83	2	5	1	71	256.333	5	↓ MOL2 SDF SMILES Flexibase

55019070

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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)	-0.18	7.87	-14.95	1	5	0	67	255.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	8.66	-47.95	2	5	1	71	256.333	5	↓ MOL2 SDF SMILES Flexibase

55019072

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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)	-0.18	7.67	-15.94	1	5	0	67	255.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	8.68	-48.08	2	5	1	71	256.333	5	↓ MOL2 SDF SMILES Flexibase

55019075

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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)	-0.18	7.54	-11	1	5	0	67	255.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	8.3	-48.64	2	5	1	71	256.333	5	↓ MOL2 SDF SMILES Flexibase

55037030

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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)	2.27	9.12	-12.85	0	6	0	52	352.866	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	11.4	-46.92	1	6	1	54	353.874	9	↓ MOL2 SDF SMILES Flexibase

55088186

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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)	2.52	9.54	-14.16	0	6	0	52	344.459	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	11.85	-46.08	1	6	1	54	345.467	9	↓ MOL2 SDF SMILES Flexibase

55099764

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12218742

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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	9.46	-15.49	0	7	0	62	438.981	12	↓ MOL2 SDF SMILES Flexibase

55107900

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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)	1.23	5.4	-14.37	1	5	0	54	288.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	7.66	-48.53	2	5	1	55	289.403	5	↓ MOL2 SDF SMILES Flexibase

55414472

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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	12.58	-48.51	1	5	1	44	329.468	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	10.28	-11.23	0	5	0	43	328.46	9	↓ MOL2 SDF SMILES Flexibase

55568984

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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	9.35	-56	2	6	1	66	339.847	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.19	-16.32	1	6	0	61	338.839	8	↓ MOL2 SDF SMILES Flexibase

55568985

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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	9.35	-56.7	2	6	1	66	339.847	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.07	-15.96	1	6	0	61	338.839	8	↓ MOL2 SDF SMILES Flexibase

69816733

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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)	1.91	9.38	-59.59	2	6	1	66	333.456	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	8.03	-14.86	1	6	0	61	332.448	9	↓ MOL2 SDF SMILES Flexibase

70199152

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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)	1.63	7.11	-14.4	1	4	0	43	270.258	5	↓ MOL2 SDF SMILES Flexibase

70199153

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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)	1.63	7.13	-11.73	1	4	0	43	270.258	5	↓ MOL2 SDF SMILES Flexibase

37293520

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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)	0.33	3.22	-56.25	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	2.32	-19.09	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293521

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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)	0.33	2.97	-56.31	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	2.39	-17.98	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293522

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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)	0.33	2.98	-55.9	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	2.07	-18.91	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293523

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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)	0.33	3.21	-56.27	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	2.2	-20.12	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293524

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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)	0.31	3.2	-54.28	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.3	-17.96	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293525

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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)	0.31	2.95	-56.99	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.37	-16.46	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293526

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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)	0.31	2.96	-55.8	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.05	-18.16	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293527

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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)	0.31	3.19	-54.18	4	7	1	107	310.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.18	-18.96	3	7	0	103	309.395	5	↓ MOL2 SDF SMILES Flexibase

37293528

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37989051

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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)	0.92	7.64	-55.85	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	6.37	-17.57	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293529

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37989051

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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)	0.92	7.65	-56.35	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	6.48	-17.87	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293530

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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	7.71	-48.62	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	6.41	-17.37	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293531

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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	7.7	-45.7	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	6.52	-16.59	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293532

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37989051

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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)	1.48	8.26	-52.34	2	6	1	80	286.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	7.37	-18.48	1	6	0	76	285.351	6	↓ MOL2 SDF SMILES Flexibase

37293533

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37989051

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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)	1.48	8.01	-51.03	2	6	1	80	286.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	7.45	-18.19	1	6	0	76	285.351	6	↓ MOL2 SDF SMILES Flexibase

37293534

Analogs

37989051

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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)	1.48	8.03	-51.07	2	6	1	80	286.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	7.12	-17.85	1	6	0	76	285.351	6	↓ MOL2 SDF SMILES Flexibase

37293535

Analogs

37989051

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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)	1.48	8.24	-52.2	2	6	1	80	286.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	7.24	-18.52	1	6	0	76	285.351	6	↓ MOL2 SDF SMILES Flexibase

37293536

Analogs

37996972

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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)	0.90	7.64	-53.42	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	6.37	-18.17	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293537

Analogs

37996972

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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)	0.90	7.65	-52.28	2	6	1	80	272.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	6.48	-18.34	1	6	0	76	271.324	6	↓ MOL2 SDF SMILES Flexibase

37293538

Analogs

37996975

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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	8.48	-48.98	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	7.21	-13.32	1	5	0	52	274.368	6	↓ MOL2 SDF SMILES Flexibase

37293539

Analogs

37996975

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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	8.49	-48.59	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	7.32	-13.69	1	5	0	52	274.368	6	↓ MOL2 SDF SMILES Flexibase

37293540

Analogs

37989006

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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)	1.83	8.56	-41.85	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	7.26	-12.96	1	5	0	52	274.368	6	↓ MOL2 SDF SMILES Flexibase

37293541

Analogs

37989006

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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)	1.83	8.55	-40.35	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	7.36	-13.13	1	5	0	52	274.368	6	↓ MOL2 SDF SMILES Flexibase

37293542

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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	9.35	-43.88	2	5	1	57	354.272	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.17	-12.09	1	5	0	52	353.264	7	↓ MOL2 SDF SMILES Flexibase

37293543

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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	9.35	-43.09	2	5	1	57	354.272	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.06	-11.87	1	5	0	52	353.264	7	↓ MOL2 SDF SMILES Flexibase

37293544

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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)	1.47	7.41	-46.49	2	6	1	66	356.244	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.15	-15.09	1	6	0	61	355.236	6	↓ MOL2 SDF SMILES Flexibase

37293545

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)	1.47	7.43	-48.69	2	6	1	66	356.244	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	6.26	-15.72	1	6	0	61	355.236	6	↓ MOL2 SDF SMILES Flexibase

37293550

Analogs

37794326
37794327

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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)	0.87	8.14	-40.79	2	6	1	74	275.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	7	-14.47	1	6	0	69	274.324	6	↓ MOL2 SDF SMILES Flexibase

37293551

Analogs

37794326
37794327

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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)	0.87	8.21	-37.18	2	6	1	74	275.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	7.21	-14.45	1	6	0	69	274.324	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68639
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 = 68639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68639&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": "68639"        

    });
</script>

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