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ZINC Item

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6728794

Analogs

12418880
37038344
37038345

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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)	2.77	2.13	-45.6	1	3	1	24	261.389	3	↓ MOL2 SDF SMILES Flexibase

6728797

Analogs

12418880
37038344
37038345

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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)	2.77	2.08	-47.76	1	3	1	24	261.389	3	↓ MOL2 SDF SMILES Flexibase

40332928

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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)	1.05	6.36	-41.16	3	5	1	60	292.403	5	↓ MOL2 SDF SMILES Flexibase

40338498

Analogs

42613778

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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)	1.26	6.5	-18.4	2	5	0	67	289.379	3	↓ MOL2 SDF SMILES Flexibase

52881329

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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)	1.26	5.79	-38.36	3	4	1	51	262.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.82	-6.75	2	4	0	50	261.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	5.96	-96.31	4	4	2	52	263.385	2	↓ MOL2 SDF SMILES Flexibase

52881330

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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)	1.26	6.42	-39.23	3	4	1	51	262.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.47	-7.65	2	4	0	50	261.369	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	6.15	-105.21	4	4	2	52	263.385	2	↓ MOL2 SDF SMILES Flexibase

52881591

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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)	0.67	3.62	-42.79	4	4	1	63	248.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.23	-8.22	3	4	0	58	247.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.79	-100.05	5	4	2	65	249.358	2	↓ MOL2 SDF SMILES Flexibase

52881592

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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)	0.67	4.24	-43.73	4	4	1	63	248.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.98	-7.85	3	4	0	58	247.342	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	3.97	-110.04	5	4	2	65	249.358	2	↓ MOL2 SDF SMILES Flexibase

52882943

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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)	0.63	5.87	-15.86	2	5	0	67	289.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	4.75	-59.66	3	5	1	68	290.387	2	↓ MOL2 SDF SMILES Flexibase

52882944

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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)	0.63	5.44	-14.54	2	5	0	67	289.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	5.68	-61.99	3	5	1	68	290.387	2	↓ MOL2 SDF SMILES Flexibase

52922317

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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)	0.68	6.44	-42.82	3	4	1	51	248.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.36	-9.3	2	4	0	50	247.342	2	↓ MOL2 SDF SMILES Flexibase

52923235

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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)	-0.59	3.23	-43.79	5	6	1	94	291.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	1.6	-13.8	4	6	0	93	290.367	4	↓ MOL2 SDF SMILES Flexibase

52923262

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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)	0.67	6.25	-40.23	3	5	1	60	292.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.29	-10.28	2	5	0	59	291.395	5	↓ MOL2 SDF SMILES Flexibase

52923335

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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	6.41	-18.61	2	5	0	67	289.379	3	↓ MOL2 SDF SMILES Flexibase

52923549

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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)	0.04	5.5	-13	2	5	0	67	275.352	2	↓ MOL2 SDF SMILES Flexibase

19434074

Analogs

41349954

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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)	1.71	6.79	-53.71	2	3	1	37	253.753	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.33	-8.75	1	3	0	32	252.745	2	↓ MOL2 SDF SMILES Flexibase

19434092

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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)	0.99	6.99	-63.93	2	6	1	83	264.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.6	-13.74	1	6	0	78	263.297	3	↓ MOL2 SDF SMILES Flexibase

58304876

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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)	2.48	8.72	-47.6	2	5	1	54	372.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.97	-16.11	1	5	0	53	371.403	6	↓ MOL2 SDF SMILES Flexibase

63735939

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	7.62	-11.17	0	4	0	33	330.35	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	8.9	-54	1	4	1	34	331.358	5	↓ MOL2 SDF SMILES Flexibase

69484040

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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	10.69	-13.17	0	4	0	41	344.499	3	↓ MOL2 SDF SMILES Flexibase

69486838

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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)	1.80	6.19	-20.1	2	5	0	67	329.322	3	↓ MOL2 SDF SMILES Flexibase

69487130

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	9.97	-14.25	0	4	0	41	348.462	3	↓ MOL2 SDF SMILES Flexibase

55094158

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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)	2.64	8.86	-14.84	0	4	0	41	322.836	2	↓ MOL2 SDF SMILES Flexibase

65553356

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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	6.36	-46.51	3	5	1	68	344.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	4.73	-14.18	2	5	0	67	343.349	5	↓ MOL2 SDF SMILES Flexibase

65605170

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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)	2.03	8.63	-44.63	2	5	1	54	348.854	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.88	-14.59	1	5	0	53	347.846	5	↓ MOL2 SDF SMILES Flexibase

69771220

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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)	2.92	9.06	-13.42	0	4	0	41	320.408	3	↓ MOL2 SDF SMILES Flexibase

69779530

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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	10.08	-40.63	1	3	1	25	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.27	-8.07	0	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase

69779532

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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	10.2	-39.91	1	3	1	25	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.42	-7.43	0	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase

69779826

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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)	2.62	9.96	-40.28	1	3	1	25	279.379	4	↓ MOL2 SDF SMILES Flexibase

69809021

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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)	2.45	9.86	-40.92	1	3	1	25	261.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	8	-8.96	0	3	0	24	260.381	3	↓ MOL2 SDF SMILES Flexibase

69809562

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34938081

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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	9.64	-39.06	1	3	1	25	299.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.78	-8.63	0	3	0	24	298.789	3	↓ MOL2 SDF SMILES Flexibase

66142079

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38640100

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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)	3.13	9.31	-45.42	2	3	1	37	289.443	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.02	-8.21	1	3	0	32	288.435	4	↓ MOL2 SDF SMILES Flexibase

66142080

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38640100

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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)	3.13	9.28	-46.14	2	3	1	37	289.443	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.08	-8.48	1	3	0	32	288.435	4	↓ MOL2 SDF SMILES Flexibase

69896754

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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)	2.01	6.69	-41.67	3	5	1	68	338.859	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.95	-11.13	2	5	0	67	337.851	4	↓ MOL2 SDF SMILES Flexibase

69897497

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41349954

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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)	2.68	9.7	-42.46	1	3	1	25	281.807	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.85	-8.91	0	3	0	24	280.799	3	↓ MOL2 SDF SMILES Flexibase

69898508

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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)	1.65	8.38	-46.41	1	5	1	43	307.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.53	-13.16	0	5	0	42	306.406	5	↓ MOL2 SDF SMILES Flexibase

69920996

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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)	2.77	8.19	-18.08	2	5	0	67	317.433	5	↓ MOL2 SDF SMILES Flexibase

69948711

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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)	2.17	9.25	-43.46	1	3	1	25	265.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.4	-9.59	0	3	0	24	264.344	3	↓ MOL2 SDF SMILES Flexibase

41496477

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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)	1.82	6.99	-48.03	2	3	1	37	298.204	2	↓ MOL2 SDF SMILES Flexibase

37823669

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20217551
35738353

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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)	-0.56	3.24	-43.51	5	6	1	94	291.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	1.62	-13.77	4	6	0	93	290.367	4	↓ MOL2 SDF SMILES Flexibase

37823674

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20217845
20217846
35738361
35738362

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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)	-2.33	2.09	-40.05	5	6	1	94	291.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.33	0.39	-11.32	4	6	0	93	290.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.33	2.41	-97.13	6	6	2	95	292.383	4	↓ MOL2 SDF SMILES Flexibase

37823675

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20217845
20217846
35738361
35738362

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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)	-2.33	2.04	-41.71	5	6	1	94	291.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.33	0.46	-12.32	4	6	0	93	290.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.33	2.38	-103.6	6	6	2	95	292.383	4	↓ MOL2 SDF SMILES Flexibase

37826853

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20217551
35738353

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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)	0.69	6.27	-39.69	3	5	1	60	292.403	5	↓ MOL2 SDF SMILES Flexibase

37826858

Analogs

20217845
20217846
35738361
35738362

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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)	-1.08	5.08	-38.26	3	5	1	60	292.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	5.41	-99.23	4	5	2	62	293.411	5	↓ MOL2 SDF SMILES Flexibase

37826859

Analogs

20217845
20217846
35738361
35738362

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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)	-1.08	5.07	-36.36	3	5	1	60	292.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	5.42	-92.75	4	5	2	62	293.411	5	↓ MOL2 SDF SMILES Flexibase

37833963

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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)	0.75	5.71	-49.36	3	5	1	68	310.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	4.08	-13.79	2	5	0	67	309.797	4	↓ MOL2 SDF SMILES Flexibase

37833964

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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)	0.75	5.69	-54.48	3	5	1	68	310.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	4.05	-14.29	2	5	0	67	309.797	4	↓ MOL2 SDF SMILES Flexibase

37834696

Analogs

36720026
36720027

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	8.71	-46.49	1	4	1	34	311.833	5	↓ MOL2 SDF SMILES Flexibase

37834697

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36720026
36720027

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	8.75	-42.59	1	4	1	34	311.833	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3833
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 = 3833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3833&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": "3833"        

    });
</script>

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