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ZINC Item

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52838956

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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)	4.27	8.6	-35.72	4	5	1	75	388.557	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.75	-10.28	3	5	0	70	387.549	8	↓ MOL2 SDF SMILES Flexibase

52838958

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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)	4.27	8.65	-34.57	4	5	1	75	388.557	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.62	-10.38	3	5	0	70	387.549	8	↓ MOL2 SDF SMILES Flexibase

52847697

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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)	3.59	7	-46.47	2	5	1	52	400.318	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	4.73	-12.75	1	5	0	51	399.31	7	↓ MOL2 SDF SMILES Flexibase

52847759

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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)	3.24	9.15	-49.73	2	4	1	57	379.303	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	5.17	-36.75	0	4	-1	62	377.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.78	-14.33	1	4	0	56	378.295	5	↓ MOL2 SDF SMILES Flexibase

52847760

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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)	3.24	9.09	-50.19	2	4	1	57	379.303	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	5.17	-36.36	0	4	-1	62	377.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.8	-13.57	1	4	0	56	378.295	5	↓ MOL2 SDF SMILES Flexibase

52847784

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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)	3.42	9.8	-41.43	2	6	1	79	399.29	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.45	-9.42	1	6	0	78	398.282	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.29	-29.92	1	6	0	86	398.282	6	↓ MOL2 SDF SMILES Flexibase

52847785

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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)	3.42	9.68	-43.48	2	6	1	79	399.29	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.43	-9.05	1	6	0	78	398.282	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.3	-31.55	1	6	0	86	398.282	6	↓ MOL2 SDF SMILES Flexibase

52847901

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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)	3.90	9.04	-40.43	2	4	1	43	398.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.72	-7.96	1	4	0	42	397.338	7	↓ MOL2 SDF SMILES Flexibase

52847902

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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)	3.90	9.06	-38.51	2	4	1	43	398.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.79	-9.14	1	4	0	42	397.338	7	↓ MOL2 SDF SMILES Flexibase

52892021

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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)	3.03	6.79	-38.04	4	5	1	77	364.878	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.72	-10.46	3	5	0	75	363.87	8	↓ MOL2 SDF SMILES Flexibase

52928062

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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)	4.13	7.19	-50.49	3	3	1	46	360.684	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	5.84	-8.05	2	3	0	41	359.676	5	↓ MOL2 SDF SMILES Flexibase

53400585

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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	7.41	-51.04	3	5	1	68	364.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.15	-14.42	2	5	0	67	363.458	8	↓ MOL2 SDF SMILES Flexibase

54417115

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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)	4.36	9.23	-42.64	3	6	1	92	348.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.08	-9.18	2	6	0	87	347.44	7	↓ MOL2 SDF SMILES Flexibase

54417116

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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)	4.36	9.25	-40.97	3	6	1	92	348.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	7.86	-9.56	2	6	0	87	347.44	7	↓ MOL2 SDF SMILES Flexibase

14248840

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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)	4.40	10.06	-40.82	2	3	1	34	369.482	9	↓ MOL2 SDF SMILES Flexibase

16586747

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16586748

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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)	3.58	8.65	-42.02	2	3	1	34	354.293	5	↓ MOL2 SDF SMILES Flexibase

16586748

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16586747

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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)	3.58	8.65	-39.96	2	3	1	34	354.293	5	↓ MOL2 SDF SMILES Flexibase

16586804

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7613586

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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	8.37	-46.17	2	3	1	34	340.266	5	↓ MOL2 SDF SMILES Flexibase

16586853

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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)	4.07	8.84	-43.06	2	3	1	34	330.26	5	↓ MOL2 SDF SMILES Flexibase

16586890

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32113381

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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)	2.95	7.82	-45.72	2	3	1	34	279.36	5	↓ MOL2 SDF SMILES Flexibase

65162242

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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)	4.14	9.4	-37.8	2	4	1	43	347.504	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	7.49	-9.36	1	4	0	42	346.496	7	↓ MOL2 SDF SMILES Flexibase

65532812

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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	6.52	-40.49	3	4	1	54	319.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.37	-12.09	2	4	0	53	318.442	7	↓ MOL2 SDF SMILES Flexibase

70204811

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7375784
7375786
7375788

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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)	3.54	7.61	-37.31	3	3	1	46	289.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.54	-11.19	2	3	0	41	288.416	5	↓ MOL2 SDF SMILES Flexibase

70204814

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7375784
7375786
7375788

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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)	3.54	7.52	-39.85	3	3	1	46	289.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.47	-9.68	2	3	0	41	288.416	5	↓ MOL2 SDF SMILES Flexibase

70204816

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7375784
7375786
7375788

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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)	3.54	7.52	-39.95	3	3	1	46	289.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.52	-10.33	2	3	0	41	288.416	5	↓ MOL2 SDF SMILES Flexibase

70204818

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7375784
7375786
7375788

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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)	3.54	7.56	-37.4	3	3	1	46	289.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	6.45	-8.75	2	3	0	41	288.416	5	↓ MOL2 SDF SMILES Flexibase

70205062

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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	7.02	-43.48	3	3	1	46	275.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.86	-10.34	2	3	0	41	274.389	5	↓ MOL2 SDF SMILES Flexibase

70205064

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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	7.02	-43.33	3	3	1	46	275.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.78	-9.43	2	3	0	41	274.389	5	↓ MOL2 SDF SMILES Flexibase

48969988

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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)	3.05	7	-39.29	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.92	-10.43	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48969989

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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)	3.05	7.2	-39.86	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.12	-10.16	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48969990

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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	6.87	-36.36	4	4	1	60	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.79	-8.66	3	4	0	58	323.849	6	↓ MOL2 SDF SMILES Flexibase

48969991

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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	6.99	-36.79	4	4	1	60	369.308	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.92	-8.02	3	4	0	58	368.3	6	↓ MOL2 SDF SMILES Flexibase

48969993

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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	6.63	-41.21	4	4	1	60	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.54	-14.07	3	4	0	58	307.394	6	↓ MOL2 SDF SMILES Flexibase

48969994

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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	7.27	-38.46	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.18	-10.62	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48969996

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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)	2.14	7.93	-38.22	3	4	1	51	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.85	-10.71	2	4	0	50	303.431	6	↓ MOL2 SDF SMILES Flexibase

48969999

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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)	2.76	6.32	-42.57	4	4	1	60	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.23	-10.56	3	4	0	58	307.394	6	↓ MOL2 SDF SMILES Flexibase

48970000

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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)	2.24	6.23	-39.31	4	4	1	60	290.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.14	-10.28	3	4	0	58	289.404	6	↓ MOL2 SDF SMILES Flexibase

48970001

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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)	3.28	7.05	-42.34	4	4	1	60	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	4.97	-9.75	3	4	0	58	323.849	6	↓ MOL2 SDF SMILES Flexibase

48970002

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7613759

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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)	2.26	6.23	-38.67	4	4	1	60	290.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.14	-10.18	3	4	0	58	289.404	6	↓ MOL2 SDF SMILES Flexibase

48970003

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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)	2.36	6.34	-37.01	4	4	1	60	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.29	-9.25	3	4	0	58	307.394	6	↓ MOL2 SDF SMILES Flexibase

48970004

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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)	3.28	6.81	-41.52	4	4	1	60	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	4.73	-9.87	3	4	0	58	323.849	6	↓ MOL2 SDF SMILES Flexibase

48970005

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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)	2.62	6.53	-39.86	4	4	1	60	290.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.45	-10.03	3	4	0	58	289.404	6	↓ MOL2 SDF SMILES Flexibase

48970006

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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)	2.87	6.86	-36.91	4	4	1	60	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.78	-8.13	3	4	0	58	323.849	6	↓ MOL2 SDF SMILES Flexibase

48970007

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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)	2.20	6.47	-35.35	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.45	-9.84	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48970008

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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)	2.20	6.16	-35.07	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.46	-10.44	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48970009

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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)	2.64	7.12	-38.3	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.04	-10.78	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48970010

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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)	2.64	7.13	-37.86	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.04	-11.31	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

48970011

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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)	2.76	6.61	-43.32	4	4	1	60	308.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.52	-10.32	3	4	0	58	307.394	6	↓ MOL2 SDF SMILES Flexibase

48970012

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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	7.08	-40.19	4	4	1	60	324.857	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	4.99	-12.68	3	4	0	58	323.849	6	↓ MOL2 SDF SMILES Flexibase

48970013

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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	7.23	-38.45	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.16	-11.54	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26859
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 = 26859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26859&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": "26859"        

    });
</script>

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