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ZINC Item

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19434950

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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)	2.67	6.31	-17.21	1	3	0	42	323.165	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.68	-45.01	2	3	1	43	324.173	4	↓ MOL2 SDF SMILES Flexibase

19440430

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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)	2.53	6.23	-15.5	1	3	0	42	305.175	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	6.61	-41.55	2	3	1	43	306.183	4	↓ MOL2 SDF SMILES Flexibase

12537192

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25134627
36882899

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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)	2.31	6.32	-14.57	1	3	0	42	258.296	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.6	-41.31	2	3	1	43	259.304	4	↓ MOL2 SDF SMILES Flexibase

12537508

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	6.03	-13.71	1	4	0	45	269.348	5	↓ MOL2 SDF SMILES Flexibase

12539119

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21773854
34932748

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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	6.62	-14.8	1	3	0	42	294.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.89	-41.86	2	3	1	43	295.284	5	↓ MOL2 SDF SMILES Flexibase

22698636

Analogs

25134671

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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	6.51	-27.66	2	5	0	71	325.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.89	-50.26	3	5	1	72	326.42	6	↓ MOL2 SDF SMILES Flexibase

53661876

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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)	0.72	4.42	-53.28	4	4	1	70	270.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	4.78	-88.18	5	4	2	71	271.364	6	↓ MOL2 SDF SMILES Flexibase

53661895

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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)	0.50	6.18	-53.09	3	4	1	61	284.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	6.53	-86.17	4	4	2	62	285.391	6	↓ MOL2 SDF SMILES Flexibase

54416093

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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	6.35	-17.18	1	6	0	88	289.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.7	-49.64	2	6	1	89	290.274	5	↓ MOL2 SDF SMILES Flexibase

58311874

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25134627

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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)	1.90	5.68	-14.52	1	3	0	42	244.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.36	-35.21	2	3	1	47	245.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.03	-42.38	2	3	1	43	245.277	4	↓ MOL2 SDF SMILES Flexibase

61436389

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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)	2.82	9.75	-12.15	0	3	0	33	282.387	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	10.1	-36.4	1	3	1	34	283.395	6	↓ MOL2 SDF SMILES Flexibase

2786558

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21774470
25134642

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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	1.25	-18.17	0	3	0	33	258.296	4	↓ MOL2 SDF SMILES Flexibase

2786654

Analogs

25134642
34970721

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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)	1.70	1.31	-12.78	0	3	0	33	258.296	4	↓ MOL2 SDF SMILES Flexibase

62819311

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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)	2.91	6.26	-11.11	2	4	0	54	283.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	6.61	-37.34	3	4	1	55	284.383	6	↓ MOL2 SDF SMILES Flexibase

62819396

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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)	1.72	7.21	-9.17	1	4	0	45	283.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.57	-33.88	2	4	1	46	284.383	6	↓ MOL2 SDF SMILES Flexibase

62822400

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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)	1.11	5.55	-10.64	2	4	0	59	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.9	-36.98	3	4	1	60	274.319	4	↓ MOL2 SDF SMILES Flexibase

63004416

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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)	1.43	3.68	-11.7	3	4	0	68	277.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	4.03	-39.68	4	4	1	69	278.282	4	↓ MOL2 SDF SMILES Flexibase

63004417

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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	4.49	-11.61	2	4	0	54	291.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.84	-39.71	3	4	1	55	292.309	5	↓ MOL2 SDF SMILES Flexibase

63007507

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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)	1.19	3.49	-12.48	4	5	0	80	292.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.85	-40.58	5	5	1	81	293.297	5	↓ MOL2 SDF SMILES Flexibase

63010464

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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)	2.11	5.8	-11.49	1	3	0	42	280.249	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.15	-42.32	2	3	1	43	281.257	4	↓ MOL2 SDF SMILES Flexibase

55060704

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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)	3.19	9.44	-10.88	0	3	0	33	300.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.82	-33.86	1	3	1	34	301.385	4	↓ MOL2 SDF SMILES Flexibase

55060705

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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)	3.19	10.22	-9.79	0	3	0	33	300.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	10.01	-33.27	1	3	1	34	301.385	4	↓ MOL2 SDF SMILES Flexibase

55073737

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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)	3.55	8.49	-13.05	1	5	0	60	354.45	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.97	-45.76	2	5	1	62	355.458	9	↓ MOL2 SDF SMILES Flexibase

55073741

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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)	3.55	8.63	-12.26	1	5	0	60	354.45	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.95	-45.42	2	5	1	62	355.458	9	↓ MOL2 SDF SMILES Flexibase

40553135

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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)	1.45	3.76	-24.03	1	5	0	76	318.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.11	-50.69	2	5	1	77	319.406	5	↓ MOL2 SDF SMILES Flexibase

40553303

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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)	0.55	0.63	-21.8	3	6	0	102	323.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	0.98	-51.43	4	6	1	103	324.357	5	↓ MOL2 SDF SMILES Flexibase

37247349

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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)	2.46	6.77	-18.39	1	6	0	88	350.172	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.12	-49.78	2	6	1	89	351.18	5	↓ MOL2 SDF SMILES Flexibase

37248082

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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	6.34	-19.69	1	6	0	88	289.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.69	-51.44	2	6	1	89	290.274	5	↓ MOL2 SDF SMILES Flexibase

37286105

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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	6.39	-13.69	1	6	0	88	289.266	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.75	-41.63	2	6	1	89	290.274	5	↓ MOL2 SDF SMILES Flexibase

49378681

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	8.98	-12.43	0	3	0	33	445.098	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.33	-38.71	1	3	1	34	446.106	4	↓ MOL2 SDF SMILES Flexibase

49378702

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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)	3.36	9.04	-10.12	0	3	0	33	445.098	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.39	-35.13	1	3	1	34	446.106	4	↓ MOL2 SDF SMILES Flexibase

49398439

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34930133

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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	6.69	-14.57	1	4	0	51	290.75	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.05	-41.49	2	4	1	52	291.758	5	↓ MOL2 SDF SMILES Flexibase

37328621

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21775181

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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)	0.43	0.56	-21.91	3	6	0	102	305.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	0.92	-50.11	4	6	1	103	306.367	5	↓ MOL2 SDF SMILES Flexibase

42031871

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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)	1.57	4.78	-11.36	2	4	0	54	255.321	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.14	-37.86	3	4	1	55	256.329	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24211
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 = 24211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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