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ZINC Item

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35253142

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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)	4.95	9.62	-37.68	2	2	1	26	327.286	7	↓ MOL2 SDF SMILES Flexibase

35253144

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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)	5.19	9.55	-42.09	2	2	1	26	392.155	6	↓ MOL2 SDF SMILES Flexibase

35253146

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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)	4.81	8.6	-42.14	2	2	1	26	378.128	5	↓ MOL2 SDF SMILES Flexibase

35253148

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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)	3.66	7.7	-41.3	2	3	1	35	329.258	6	↓ MOL2 SDF SMILES Flexibase

35253150

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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)	4.03	8.83	-34.92	2	2	1	26	248.39	6	↓ MOL2 SDF SMILES Flexibase

35253151

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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	7.87	-45.9	2	2	1	26	299.232	5	↓ MOL2 SDF SMILES Flexibase

35253153

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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)	4.10	9.13	-39.45	2	1	1	17	218.364	4	↓ MOL2 SDF SMILES Flexibase

35253154

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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)	4.48	9.68	-39.4	2	1	1	17	232.391	4	↓ MOL2 SDF SMILES Flexibase

35253155

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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	8.16	-38.52	2	3	1	35	264.389	7	↓ MOL2 SDF SMILES Flexibase

35253156

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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)	3.93	8.78	-35.52	2	2	1	26	246.374	7	↓ MOL2 SDF SMILES Flexibase

35253158

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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)	4.63	8.16	-43.1	2	2	1	26	335.212	6	↓ MOL2 SDF SMILES Flexibase

35253160

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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)	3.73	7.75	-50.1	2	3	1	35	284.807	6	↓ MOL2 SDF SMILES Flexibase

35253162

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45629096
45629097

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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	7.97	-41.65	2	3	1	50	245.346	6	↓ MOL2 SDF SMILES Flexibase

35253167

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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)	5.19	9.61	-48.66	2	2	1	26	392.155	6	↓ MOL2 SDF SMILES Flexibase

35253169

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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)	5.17	9.2	-34.92	2	1	1	17	293.645	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	7.86	-1.54	1	1	0	12	292.637	4	↓ MOL2 SDF SMILES Flexibase

35253171

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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)	3.71	7.96	-42.75	2	2	1	26	234.363	5	↓ MOL2 SDF SMILES Flexibase

35253176

Analogs

42858733
42858736
42858739
42858741

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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)	3.12	7.93	-50.3	2	3	1	50	245.346	6	↓ MOL2 SDF SMILES Flexibase

35253180

Analogs

37985067

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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)	3.98	9.09	-58.23	2	4	1	62	314.203	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	7.72	-7.35	1	4	0	58	313.195	5	↓ MOL2 SDF SMILES Flexibase

35253184

Analogs

37985072
42859088
42859091
42859094
42859096

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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	9.26	-52.89	2	4	1	62	249.334	5	↓ MOL2 SDF SMILES Flexibase

35625560

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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)	4.72	10.04	-39.96	2	1	1	17	287.254	5	↓ MOL2 SDF SMILES Flexibase

35625562

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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)	4.72	10.14	-40.1	2	1	1	17	287.254	5	↓ MOL2 SDF SMILES Flexibase

35629049

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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)	4.20	6.47	-38.53	3	2	1	37	234.363	4	↓ MOL2 SDF SMILES Flexibase

35629050

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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)	4.20	6.5	-40.14	3	2	1	37	234.363	4	↓ MOL2 SDF SMILES Flexibase

53884276

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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)	1.74	3.88	-31.02	3	3	1	45	250.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	2.22	-4.99	2	3	0	44	249.354	6	↓ MOL2 SDF SMILES Flexibase

53884278

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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)	1.74	3.86	-33.7	3	3	1	45	250.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	1.91	-4.31	2	3	0	44	249.354	6	↓ MOL2 SDF SMILES Flexibase

53885392

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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	7.07	-35.95	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.86	-3.22	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53885394

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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	6.91	-38.53	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.64	-3.62	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53923243

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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)	2.43	5.87	-36.03	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase

53923244

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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)	2.43	5.69	-39.36	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase

53923279

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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)	2.38	5.96	-29.8	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	3.71	-4.86	1	3	0	33	249.354	5	↓ MOL2 SDF SMILES Flexibase

53923280

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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)	2.38	5.79	-32.43	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	3.52	-5.04	1	3	0	33	249.354	5	↓ MOL2 SDF SMILES Flexibase

53923531

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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)	3.16	7.17	-36.07	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.96	-3.22	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53923532

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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)	3.16	7.01	-38.64	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.74	-3.59	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53923559

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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	7.15	-30.28	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	4.87	-3.54	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53923560

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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	7	-32.28	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	4.88	-3.52	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53923577

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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)	2.49	6.63	-31.44	2	2	1	25	238.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.4	-4.83	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53923578

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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)	2.49	6.29	-34.95	2	2	1	25	238.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.04	-5.14	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53923681

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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	7.23	-32.26	2	2	1	25	234.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.35	-2.91	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase

53923682

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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	6.9	-34.49	2	2	1	25	234.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.05	-3.36	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase

53924079

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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	7.09	-37.31	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.88	-2.99	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53924080

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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)	3.05	6.91	-40.84	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.67	-3.57	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53924333

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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)	3.00	7.04	-30.55	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.79	-3.65	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53924334

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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)	3.00	6.91	-32.54	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.28	-4.47	1	2	0	23	253.773	4	↓ MOL2 SDF SMILES Flexibase

53924343

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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)	3.18	7.2	-37.48	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	4.98	-2.92	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53924344

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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)	3.18	7.02	-41.06	2	2	1	25	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	4.77	-3.5	1	2	0	23	298.224	4	↓ MOL2 SDF SMILES Flexibase

53924407

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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)	2.41	5.85	-34.31	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.64	-4.83	1	3	0	33	249.354	5	↓ MOL2 SDF SMILES Flexibase

53924408

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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)	2.41	5.69	-37.87	2	3	1	34	250.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.45	-5.24	1	3	0	33	249.354	5	↓ MOL2 SDF SMILES Flexibase

53924425

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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)	2.54	6.64	-38.32	2	2	1	25	238.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.42	-3.58	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53924426

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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)	2.54	6.46	-41.86	2	2	1	25	238.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.21	-4.2	1	2	0	23	237.318	4	↓ MOL2 SDF SMILES Flexibase

53924437

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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	7.24	-32.94	2	2	1	25	234.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	5.05	-3.2	1	2	0	23	233.355	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15366
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 = 15366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15366&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": "15366"        

    });
</script>

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