ZINC 12

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ZINC Item

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52920471

Analogs

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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)	3.47	6.12	-6.72	2	3	0	48	288.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.46	-43.72	3	3	1	50	289.424	5	↓ MOL2 SDF SMILES Flexibase

52920473

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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)	3.47	6.12	-7.27	2	3	0	48	288.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.46	-43.72	3	3	1	50	289.424	5	↓ MOL2 SDF SMILES Flexibase

52920497

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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)	3.84	8.17	-38.03	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.04	-7.13	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

52920498

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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)	3.84	8.24	-38.47	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	6.98	-7.62	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

52921834

Analogs

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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	6.11	-6.73	2	3	0	48	288.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.45	-42	3	3	1	50	289.424	5	↓ MOL2 SDF SMILES Flexibase

52921836

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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	6.11	-6.24	2	3	0	48	288.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.45	-41.97	3	3	1	50	289.424	5	↓ MOL2 SDF SMILES Flexibase

52921859

Analogs

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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)	3.82	7.03	-6.37	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.16	-36.31	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase

52921860

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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)	3.82	6.99	-8.96	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.23	-36.75	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase

41195236

Analogs

41195239
41192034
41192037

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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)	4.68	8.45	-5.68	1	2	0	25	369.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	9.35	-36.65	2	2	1	29	370.311	5	↓ MOL2 SDF SMILES Flexibase

41195239

Analogs

41192034
41192037
41195236

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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)	4.68	8.66	-4.32	1	2	0	25	369.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	9.58	-38.23	2	2	1	29	370.311	5	↓ MOL2 SDF SMILES Flexibase

41195248

Analogs

41195251
41192070
41192073

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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)	4.22	9.77	-37.25	2	2	1	29	319.519	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.66	-6.72	1	2	0	25	318.511	6	↓ MOL2 SDF SMILES Flexibase

41195251

Analogs

41192070
41192073
41195248

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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)	4.22	9.83	-37.65	2	2	1	29	319.519	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.71	-6.06	1	2	0	25	318.511	6	↓ MOL2 SDF SMILES Flexibase

41195274

Analogs

41195277
41192096
41192099

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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)	4.61	9.96	-34.02	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	8.85	-6.6	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195277

Analogs

41192096
41192099
41195274

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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)	4.61	10.02	-34.41	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	8.9	-5.96	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195368

Analogs

41195370
41191893
41191896

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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)	4.46	9.27	-37.98	2	2	1	29	307.87	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	8.16	-6.03	1	2	0	25	306.862	5	↓ MOL2 SDF SMILES Flexibase

41195370

Analogs

41191893
41191896
41195368

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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)	4.46	9.34	-38.45	2	2	1	29	307.87	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	8.22	-5.27	1	2	0	25	306.862	5	↓ MOL2 SDF SMILES Flexibase

41195374

Analogs

41195376
41191899
41191902

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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	8.05	-32.03	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	6.95	-7.25	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195376

Analogs

41191899
41191902
41195374

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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	8.01	-32.44	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	7.34	-6.81	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195378

Analogs

41195380

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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)	4.44	9.26	-36.44	2	2	1	29	307.87	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	8.16	-7.27	1	2	0	25	306.862	5	↓ MOL2 SDF SMILES Flexibase

41195380

Analogs

41195378

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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)	4.44	9.33	-36.99	2	2	1	29	307.87	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	8.21	-6.62	1	2	0	25	306.862	5	↓ MOL2 SDF SMILES Flexibase

41195386

Analogs

41195388
41195494
41191911

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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)	4.18	9.06	-33.43	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.19	-6.76	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195388

Analogs

41195492
41195494
41191911
41195386
41191914

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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)	4.18	9.36	-34.73	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.53	-5.57	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195394

Analogs

41195396
41195462
41195464

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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)	4.23	9.43	-34.14	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.32	-6.42	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195396

Analogs

41195462
41195464
41195394

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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)	4.23	9.5	-34.59	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.37	-5.8	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195398

Analogs

41195400
41191929
41191932

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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)	4.59	9.38	-38.1	2	2	1	29	352.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	8.27	-5.94	1	2	0	25	351.313	5	↓ MOL2 SDF SMILES Flexibase

41195400

Analogs

41191929
41191932
41195398

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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)	4.59	9.45	-38.59	2	2	1	29	352.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	8.32	-5.2	1	2	0	25	351.313	5	↓ MOL2 SDF SMILES Flexibase

41195402

Analogs

41195404
41191935
41191938

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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)	3.95	8.82	-38.96	2	2	1	29	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	7.71	-6.53	1	2	0	25	290.407	5	↓ MOL2 SDF SMILES Flexibase

41195404

Analogs

41191935
41191938
41195402

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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)	3.95	8.89	-39.39	2	2	1	29	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	7.76	-5.8	1	2	0	25	290.407	5	↓ MOL2 SDF SMILES Flexibase

41195411

Analogs

41195414
41191950
41191952

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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)	3.82	8.04	-35.06	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	6.94	-8.99	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195414

Analogs

41191950
41191952
41195411

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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)	3.82	8.11	-35.61	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7	-8.49	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195425

Analogs

41195427
41191973
41191976

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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)	4.53	8.49	-8.17	1	2	0	25	324.852	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	9.33	-27.97	2	2	1	29	325.86	5	↓ MOL2 SDF SMILES Flexibase

41195427

Analogs

41191973
41191976
41195425

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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)	4.53	8.54	-7.23	1	2	0	25	324.852	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	9.34	-27.9	2	2	1	29	325.86	5	↓ MOL2 SDF SMILES Flexibase

41195438

Analogs

41195440
41192000
41192003

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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)	3.84	8.05	-36.94	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.93	-7.27	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195440

Analogs

41192000
41192003
41195438

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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)	3.84	8.12	-37.46	2	3	1	39	303.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.99	-6.57	1	3	0	34	302.443	6	↓ MOL2 SDF SMILES Flexibase

41195450

Analogs

41195452

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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)	3.92	8.82	-37.24	2	2	1	29	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.71	-8.28	1	2	0	25	290.407	5	↓ MOL2 SDF SMILES Flexibase

41195452

Analogs

41195450

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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)	3.92	8.89	-37.84	2	2	1	29	291.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.76	-7.73	1	2	0	25	290.407	5	↓ MOL2 SDF SMILES Flexibase

41195454

Analogs

41195456
43395016
43395017
43395030
43395031

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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)	4.21	9.42	-34.04	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.26	-6	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195456

Analogs

43395016
43395017
43395030
43395031
41191755

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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)	4.21	9.49	-34.48	2	2	1	29	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.43	-5.79	1	2	0	25	286.444	5	↓ MOL2 SDF SMILES Flexibase

41195462

Analogs

41195464
41195394
41195396

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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)	4.70	10.2	-34.17	2	2	1	29	301.479	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	9.09	-6.21	1	2	0	25	300.471	6	↓ MOL2 SDF SMILES Flexibase

41195464

Analogs

41195394
41195396
41195462

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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)	4.70	10.26	-34.56	2	2	1	29	301.479	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	9.14	-5.63	1	2	0	25	300.471	6	↓ MOL2 SDF SMILES Flexibase

41195474

Analogs

41195476
41191779
41191782

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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	8.1	-8.42	1	2	0	25	308.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	8.95	-29.03	2	2	1	29	309.405	5	↓ MOL2 SDF SMILES Flexibase

41195476

Analogs

41191779
41191782
41195474

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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	8.14	-7.52	1	2	0	25	308.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	9	-29.33	2	2	1	29	309.405	5	↓ MOL2 SDF SMILES Flexibase

41195492

Analogs

41195494
41191773
41191776
41191806
41191809

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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)	4.61	9.73	-33.56	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	8.86	-6.8	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195494

Analogs

41191773
41191776
41191806
41191809
41195388

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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)	4.61	10.02	-34.69	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	9.2	-5.7	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41195509

Analogs

41195511
41191833

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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)	4.68	8.24	-5.59	1	2	0	25	369.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	9.35	-33.94	2	2	1	29	370.311	5	↓ MOL2 SDF SMILES Flexibase

41195511

Analogs

41191833
41195509
41191836

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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)	4.68	8.64	-5.23	1	2	0	25	369.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	9.58	-34.84	2	2	1	29	370.311	5	↓ MOL2 SDF SMILES Flexibase

41195535

Analogs

41195536
41191680
41191683

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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)	4.04	7.89	-6.75	1	2	0	25	308.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.79	-34.74	2	2	1	29	309.405	5	↓ MOL2 SDF SMILES Flexibase

41195536

Analogs

41191680
41191683
41195535

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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)	4.04	8.1	-5.35	1	2	0	25	308.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.02	-35.72	2	2	1	29	309.405	5	↓ MOL2 SDF SMILES Flexibase

41195538

Analogs

41195540
41191686
41191689

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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)	5.04	8.46	-6.2	1	2	0	25	341.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.57	-35.95	2	2	1	29	342.315	5	↓ MOL2 SDF SMILES Flexibase

41195540

Analogs

41191686
41191689
41195538

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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)	5.04	8.79	-5.39	1	2	0	25	341.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.45	-36.51	2	2	1	29	342.315	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35633
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 = 35633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35633&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": "35633"        

    });
</script>

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