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52881485

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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)	3.15	5.41	-6.48	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	5.72	-52.24	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52881486

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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)	3.15	5.48	-7.5	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	5.72	-52.2	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52882251

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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)	3.39	7.05	-5.22	2	3	0	46	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	7.25	-44.55	3	3	1	48	275.416	4	↓ MOL2 SDF SMILES Flexibase

52882252

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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)	3.39	7.06	-7.9	2	3	0	46	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	7.43	-48.54	3	3	1	48	275.416	4	↓ MOL2 SDF SMILES Flexibase

52882349

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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)	3.60	6.48	-7.48	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.73	-52.29	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52882350

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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)	3.60	6.67	-6.46	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.98	-52.51	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52882953

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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)	3.39	5.64	-6.46	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	5.95	-52.52	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52882954

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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)	3.39	5.87	-6.44	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	6.18	-52.48	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52882955

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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)	3.39	5.87	-6.43	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	6.18	-52.4	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52882956

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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)	3.39	5.64	-6.42	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	5.95	-52.32	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52883179

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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)	3.48	6.26	-7.68	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.5	-52.74	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52883180

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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)	3.48	6.25	-7.69	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.5	-52.32	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52883181

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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)	3.48	5.9	-6.5	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.22	-51.96	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52883182

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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)	3.48	6.19	-6.64	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.5	-52.72	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase

52883183

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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	6.85	-6.97	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.11	-52.59	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52883184

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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	6.97	-6.65	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.23	-52.17	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52883185

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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	6.79	-5.86	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.11	-52.25	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52883186

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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	6.91	-5.56	3	3	0	55	288.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.23	-52.32	4	3	1	57	289.443	5	↓ MOL2 SDF SMILES Flexibase

52922416

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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	5.58	-9.06	3	3	0	55	246.354	4	↓ MOL2 SDF SMILES Flexibase

52922796

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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)	3.02	6.84	-8.97	3	3	0	55	274.408	5	↓ MOL2 SDF SMILES Flexibase

52923562

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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)	2.80	5.8	-8.97	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923563

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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)	2.80	6.03	-8.95	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923564

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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)	2.80	6.03	-8.9	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923565

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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)	2.80	5.8	-8.93	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923717

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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)	2.89	6.06	-8.87	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923718

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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)	2.89	6.35	-9.13	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

52923719

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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)	3.43	6.95	-8.35	3	3	0	55	274.408	5	↓ MOL2 SDF SMILES Flexibase

52923720

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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)	3.43	7.07	-7.9	3	3	0	55	274.408	5	↓ MOL2 SDF SMILES Flexibase

52944288

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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)	1.94	9.1	-54.28	1	4	-1	69	308.785	5	↓ MOL2 SDF SMILES Flexibase

52944289

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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)	1.94	8.93	-56.27	1	4	-1	69	308.785	5	↓ MOL2 SDF SMILES Flexibase

52944670

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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)	3.94	8.35	-14.12	1	3	0	53	290.794	4	↓ MOL2 SDF SMILES Flexibase

52944671

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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)	3.94	8.64	-12.28	1	3	0	53	290.794	4	↓ MOL2 SDF SMILES Flexibase

52944717

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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	7.9	-11.57	3	3	0	55	324.877	5	↓ MOL2 SDF SMILES Flexibase

52944718

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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	7.78	-12.93	3	3	0	55	324.877	5	↓ MOL2 SDF SMILES Flexibase

36539595

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36492790
36492791
36492794
36492795
36492796

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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)	4.04	10.75	-9.44	1	4	0	49	344.499	6	↓ MOL2 SDF SMILES Flexibase

36539596

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36492790
36492791
36492794
36492795
36492796

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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)	4.04	10.95	-8.84	1	4	0	49	344.499	6	↓ MOL2 SDF SMILES Flexibase

36539601

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36492790
36492791
36492794
36492795
36492796

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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)	5.63	13.86	-8.55	1	4	0	49	400.607	8	↓ MOL2 SDF SMILES Flexibase

36539602

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36492790
36492791
36492794
36492795
36492796

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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)	5.63	14.03	-8.6	1	4	0	49	400.607	8	↓ MOL2 SDF SMILES Flexibase

36539603

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36492790
36492791
36492794
36492795
36492796

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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)	4.29	11.02	-9.91	1	4	0	49	344.499	8	↓ MOL2 SDF SMILES Flexibase

36539604

Analogs

36492790
36492791
36492794
36492795
36492796

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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)	4.29	11.31	-9.43	1	4	0	49	344.499	8	↓ MOL2 SDF SMILES Flexibase

52340583

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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)	4.22	8.61	-7.64	1	2	0	29	279.811	4	↓ MOL2 SDF SMILES Flexibase

52340584

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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)	4.22	8.9	-7.83	1	2	0	29	279.811	4	↓ MOL2 SDF SMILES Flexibase

52340586

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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)	4.22	8.91	-7.83	1	2	0	29	279.811	4	↓ MOL2 SDF SMILES Flexibase

52340588

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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)	4.22	8.9	-7.86	1	2	0	29	279.811	4	↓ MOL2 SDF SMILES Flexibase

52340629

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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)	4.76	9.5	-7.19	1	2	0	29	293.838	5	↓ MOL2 SDF SMILES Flexibase

52340631

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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)	4.76	9.62	-6.73	1	2	0	29	293.838	5	↓ MOL2 SDF SMILES Flexibase

52340633

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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)	4.76	9.5	-7.11	1	2	0	29	293.838	5	↓ MOL2 SDF SMILES Flexibase

52340635

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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)	4.76	9.62	-6.73	1	2	0	29	293.838	5	↓ MOL2 SDF SMILES Flexibase

52342087

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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)	1.15	5.25	-7.35	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.56	-43.49	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52342089

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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)	1.15	5.53	-7.64	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.85	-43.51	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30445
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 = 30445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30445&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": "30445"        

    });
</script>

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