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ZINC Item

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52920522

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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	7.67	-34.51	2	3	1	39	289.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.67	-6.04	1	3	0	34	288.416	7	↓ MOL2 SDF SMILES Flexibase

52920523

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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	7.75	-34.16	2	3	1	39	289.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.63	-6.11	1	3	0	34	288.416	7	↓ MOL2 SDF SMILES Flexibase

52920524

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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)	3.46	8.33	-35.39	2	3	1	39	303.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.32	-5.17	1	3	0	34	302.443	7	↓ MOL2 SDF SMILES Flexibase

52920525

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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)	3.46	8.35	-35.81	2	3	1	39	303.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.29	-5.3	1	3	0	34	302.443	7	↓ MOL2 SDF SMILES Flexibase

52921883

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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)	3.21	7.67	-31.96	2	3	1	39	289.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.45	-6.83	1	3	0	34	288.416	7	↓ MOL2 SDF SMILES Flexibase

52921884

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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)	3.21	7.77	-33.25	2	3	1	39	289.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	6.62	-4.58	1	3	0	34	288.416	7	↓ MOL2 SDF SMILES Flexibase

52921885

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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)	3.44	8.3	-35.94	2	3	1	39	303.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.34	-5.68	1	3	0	34	302.443	7	↓ MOL2 SDF SMILES Flexibase

52921886

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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)	3.44	8.37	-36.29	2	3	1	39	303.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.31	-6.34	1	3	0	34	302.443	7	↓ MOL2 SDF SMILES Flexibase

41198177

Analogs

41198179

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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	6.45	-34.65	2	3	1	39	297.35	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.6	-6.72	1	3	0	34	296.342	6	↓ MOL2 SDF SMILES Flexibase

41198179

Analogs

41198177

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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	6.48	-35.55	2	3	1	39	297.35	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.39	-7.9	1	3	0	34	296.342	6	↓ MOL2 SDF SMILES Flexibase

41198189

Analogs

41198191

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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)	3.10	6.45	-31	2	3	1	39	340.266	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	5.94	-5.22	1	3	0	34	339.258	5	↓ MOL2 SDF SMILES Flexibase

41198191

Analogs

41198189

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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)	3.10	6.83	-31.83	2	3	1	39	340.266	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	5.54	-4.72	1	3	0	34	339.258	5	↓ MOL2 SDF SMILES Flexibase

41198193

Analogs

41198195

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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)	2.44	6.83	-35.81	2	2	1	29	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.49	-4.74	1	2	0	25	248.326	4	↓ MOL2 SDF SMILES Flexibase

41198195

Analogs

41198193

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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)	2.44	6.82	-35.84	2	2	1	29	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.66	-4.79	1	2	0	25	248.326	4	↓ MOL2 SDF SMILES Flexibase

41198197

Analogs

41198199
43395044
43395045

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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)	2.73	7.31	-31.89	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.32	-5.02	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198199

Analogs

43395044
43395045
41198197

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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)	2.73	7.42	-32.32	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.27	-3.58	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198203

Analogs

41198205
41198319
41198321

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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)	3.22	8.21	-32.43	2	2	1	29	259.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.26	-4.14	1	2	0	25	258.39	5	↓ MOL2 SDF SMILES Flexibase

41198205

Analogs

41198319
41198321
41198203

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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)	3.22	8.2	-32.39	2	2	1	29	259.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.15	-5.01	1	2	0	25	258.39	5	↓ MOL2 SDF SMILES Flexibase

41198207

Analogs

41198209
41198220
41198222

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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)	3.50	9.19	-29.46	2	2	1	29	273.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	8.59	-4.74	1	2	0	25	272.417	4	↓ MOL2 SDF SMILES Flexibase

41198209

Analogs

41198220
41198222
41198207

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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)	3.50	9.23	-30.03	2	2	1	29	273.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	8.59	-4.79	1	2	0	25	272.417	4	↓ MOL2 SDF SMILES Flexibase

41198215

Analogs

41198217

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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	6.86	-40.18	2	2	1	29	267.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.78	-8.05	1	2	0	25	266.316	4	↓ MOL2 SDF SMILES Flexibase

41198217

Analogs

41198215

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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	6.85	-40.21	2	2	1	29	267.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.74	-8.19	1	2	0	25	266.316	4	↓ MOL2 SDF SMILES Flexibase

41198220

Analogs

41198222
41198207
41198209

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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	7.86	-31.43	2	2	1	29	259.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	7	-4.58	1	2	0	25	258.39	4	↓ MOL2 SDF SMILES Flexibase

41198222

Analogs

41198207
41198209
41198220

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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	7.97	-32.64	2	2	1	29	259.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.88	-5.67	1	2	0	25	258.39	4	↓ MOL2 SDF SMILES Flexibase

41198232

Analogs

41198234
41198403
41198405

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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	9.06	-31.81	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	7.98	-4.54	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41198234

Analogs

41198403
41198405
41198232

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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	9.05	-31.77	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	7.95	-4.79	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41198246

Analogs

41198248

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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)	3.20	7.31	-39.25	2	2	1	29	328.23	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	6.32	-6.76	1	2	0	25	327.222	4	↓ MOL2 SDF SMILES Flexibase

41198248

Analogs

41198246

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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)	3.20	7.38	-38.61	2	2	1	29	328.23	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	6.28	-7	1	2	0	25	327.222	4	↓ MOL2 SDF SMILES Flexibase

41198269

Analogs

41198271

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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)	6.29	8.13	-37.06	2	2	1	29	331.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.29	7.28	-4.91	1	2	0	25	330.4	6	↓ MOL2 SDF SMILES Flexibase

41198271

Analogs

41198269

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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)	6.29	8.21	-36.59	2	2	1	29	331.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.29	7.18	-5.92	1	2	0	25	330.4	6	↓ MOL2 SDF SMILES Flexibase

41198273

Analogs

41198275
41198345
41198347

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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)	3.27	6.44	-37	2	3	1	39	315.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.59	-4.79	1	3	0	34	314.332	6	↓ MOL2 SDF SMILES Flexibase

41198275

Analogs

41198345
41198347
41198273

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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)	3.27	6.52	-36.59	2	3	1	39	315.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.49	-5.75	1	3	0	34	314.332	6	↓ MOL2 SDF SMILES Flexibase

41198277

Analogs

41198279

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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)	2.40	7.13	-31.86	2	3	1	33	274.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.2	-5.15	1	3	0	28	273.405	5	↓ MOL2 SDF SMILES Flexibase

41198279

Analogs

41198277

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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)	2.40	7.12	-31.9	2	3	1	33	274.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.09	-5.97	1	3	0	28	273.405	5	↓ MOL2 SDF SMILES Flexibase

41198281

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41198283

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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)	2.56	6.91	-35.66	2	2	1	29	267.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.06	-3.66	1	2	0	25	266.316	4	↓ MOL2 SDF SMILES Flexibase

41198283

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41198281

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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)	2.56	6.96	-36.7	2	2	1	29	267.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.69	-3.17	1	2	0	25	266.316	4	↓ MOL2 SDF SMILES Flexibase

41198289

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41198291

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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)	2.98	7.18	-34.78	2	2	1	29	265.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	5.95	-4.84	1	2	0	25	264.781	4	↓ MOL2 SDF SMILES Flexibase

41198291

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41198289

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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)	2.98	7.28	-36.16	2	2	1	29	265.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.11	-3.33	1	2	0	25	264.781	4	↓ MOL2 SDF SMILES Flexibase

41198293

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41198295

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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)	1.95	5.93	-37.88	2	4	1	48	291.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.86	-8.01	1	4	0	43	290.388	6	↓ MOL2 SDF SMILES Flexibase

41198295

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41198293

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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)	1.95	5.92	-37.94	2	4	1	48	291.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.81	-8.16	1	4	0	43	290.388	6	↓ MOL2 SDF SMILES Flexibase

41198301

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41198303

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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)	2.31	6.17	-30.46	2	3	1	39	261.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.31	-5.28	1	3	0	34	260.362	5	↓ MOL2 SDF SMILES Flexibase

41198303

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41198301

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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)	2.31	6.2	-31.27	2	3	1	39	261.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.11	-6.52	1	3	0	34	260.362	5	↓ MOL2 SDF SMILES Flexibase

41198305

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41198307

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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)	2.96	7.28	-34.86	2	2	1	29	265.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	5.95	-4.26	1	2	0	25	264.781	4	↓ MOL2 SDF SMILES Flexibase

41198307

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41198305

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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)	2.96	7.27	-34.89	2	2	1	29	265.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.11	-3.97	1	2	0	25	264.781	4	↓ MOL2 SDF SMILES Flexibase

41198311

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41198313

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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)	2.70	7.19	-31.41	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.36	-4.5	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198313

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41198311

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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)	2.70	7.31	-32.62	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.49	-3.77	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198319

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41198321
41198203
41198205

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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)	2.75	7.41	-31.65	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.34	-4.91	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198321

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41198203
41198205
41198319

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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)	2.75	7.4	-31.72	2	2	1	29	245.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.29	-5.17	1	2	0	25	244.363	4	↓ MOL2 SDF SMILES Flexibase

41198323

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41198325

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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)	2.34	5.12	-32.65	2	4	1	48	291.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.62	-6.02	1	4	0	43	290.388	6	↓ MOL2 SDF SMILES Flexibase

41198325

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41198323

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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)	2.34	5.5	-33.94	2	4	1	48	291.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.42	-7.26	1	4	0	43	290.388	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35650
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 = 35650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35650&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": "35650"        

    });
</script>

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