ZINC 12

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ZINC Item

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53563218

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)	3.52	11.85	-36.46	1	5	1	63	363.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.42	-12.43	0	5	0	62	362.543	7	↓ MOL2 SDF SMILES Flexibase

53563221

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)	3.52	11.82	-37.41	1	5	1	63	363.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.38	-13.11	0	5	0	62	362.543	7	↓ MOL2 SDF SMILES Flexibase

36874687

Analogs

40119077
22567046
3957330

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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)	1.59	7.16	-105.89	4	3	2	47	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.65	-48.25	3	3	1	45	222.356	2	↓ MOL2 SDF SMILES Flexibase

36874688

Analogs

40119077
22567046
3957330

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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)	1.59	6.59	-109.36	4	3	2	47	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.08	-49.46	3	3	1	45	222.356	2	↓ MOL2 SDF SMILES Flexibase

36874689

Analogs

40119077
22567046
3957330

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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)	1.59	7.21	-108.47	4	3	2	47	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.53	-47.49	3	3	1	45	222.356	2	↓ MOL2 SDF SMILES Flexibase

36874690

Analogs

40119077
22567046
3957330

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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)	1.59	6.29	-104.17	4	3	2	47	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.77	-57.73	3	3	1	45	222.356	2	↓ MOL2 SDF SMILES Flexibase

36874722

Analogs

40119077
22567046
3957330

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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)	0.26	4.37	-104.26	4	3	2	47	181.283	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	3.86	-51.39	3	3	1	45	180.275	1	↓ MOL2 SDF SMILES Flexibase

36874723

Analogs

40119077
22567046
3957330

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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)	0.26	5.21	-106.56	4	3	2	47	181.283	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.69	-48.42	3	3	1	45	180.275	1	↓ MOL2 SDF SMILES Flexibase

36874724

Analogs

40119077
22567046
3957330

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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)	0.26	5.82	-105.73	4	3	2	47	181.283	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	5.14	-46.57	3	3	1	45	180.275	1	↓ MOL2 SDF SMILES Flexibase

36874725

Analogs

40119077
22567046
3957330

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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)	0.26	5.59	-105.25	4	3	2	47	181.283	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.91	-46.29	3	3	1	45	180.275	1	↓ MOL2 SDF SMILES Flexibase

36875165

Analogs

43993868
43993870
43993872
43993874
43994126

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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)	0.35	4.03	-101.38	4	3	2	47	195.31	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.56	-51.93	3	3	1	45	194.302	1	↓ MOL2 SDF SMILES Flexibase

36875166

Analogs

43993868
43993870
43993872
43993874
43994126

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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)	0.35	4.92	-101.53	4	3	2	47	195.31	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	4.45	-48.87	3	3	1	45	194.302	1	↓ MOL2 SDF SMILES Flexibase

36875254

Analogs

43993868
43993870
43993872
43993874
43994126

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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	7.41	-102.76	4	3	2	47	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.94	-48.89	3	3	1	45	250.41	3	↓ MOL2 SDF SMILES Flexibase

36875255

Analogs

43993868
43993870
43993872
43993874
43994126

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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	6.8	-104.51	4	3	2	47	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.33	-49.95	3	3	1	45	250.41	3	↓ MOL2 SDF SMILES Flexibase

36875256

Analogs

43993868
43993870
43993872
43993874
43994126

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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	7.43	-104	4	3	2	47	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.95	-48.2	3	3	1	45	250.41	3	↓ MOL2 SDF SMILES Flexibase

36875257

Analogs

43993868
43993870
43993872
43993874
43994093

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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	6.67	-101.66	4	3	2	47	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.19	-56.6	3	3	1	45	250.41	3	↓ MOL2 SDF SMILES Flexibase

36878850

Analogs

40119077
22567046
3957330

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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)	0.95	6.43	-103.39	4	3	2	47	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	5.91	-47.31	3	3	1	45	194.302	2	↓ MOL2 SDF SMILES Flexibase

36878852

Analogs

40119077
22567046
3957330

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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)	0.95	5.87	-107.32	4	3	2	47	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	5.35	-48.7	3	3	1	45	194.302	2	↓ MOL2 SDF SMILES Flexibase

36878854

Analogs

40119077
22567046
3957330

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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)	0.95	6.47	-106.41	4	3	2	47	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	5.79	-46.86	3	3	1	45	194.302	2	↓ MOL2 SDF SMILES Flexibase

36878856

Analogs

40119077
22567046
3957330

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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)	0.95	5.51	-101.63	4	3	2	47	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	5	-56.69	3	3	1	45	194.302	2	↓ MOL2 SDF SMILES Flexibase

36879027

Analogs

43993868
43993870
43993872
43993874
43994093

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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)	1.04	6.19	-100.08	4	3	2	47	209.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.71	-47.88	3	3	1	45	208.329	2	↓ MOL2 SDF SMILES Flexibase

36879029

Analogs

43994093
43994095
43994097
43994099
43994329

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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)	1.04	5.58	-102.31	4	3	2	47	209.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.11	-49.22	3	3	1	45	208.329	2	↓ MOL2 SDF SMILES Flexibase

36879031

Analogs

43994093
43994095
43994097
43994099
43994329

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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)	1.04	6.2	-101.85	4	3	2	47	209.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.73	-47.41	3	3	1	45	208.329	2	↓ MOL2 SDF SMILES Flexibase

36879033

Analogs

43994093
43994095
43994097
43994099
43994329

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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)	1.04	5.43	-98.83	4	3	2	47	209.337	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.95	-55.38	3	3	1	45	208.329	2	↓ MOL2 SDF SMILES Flexibase

36879375

Analogs

40119077
22567046
3957330

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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)	1.93	7.65	-106.18	4	3	2	47	237.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.14	-48.4	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36879377

Analogs

40119077
22567046
3957330

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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)	1.93	7.08	-109.58	4	3	2	47	237.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.57	-49.44	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36879379

Analogs

40119077
22567046
3957330

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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)	1.93	7.7	-108.61	4	3	2	47	237.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.02	-47.63	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

36879381

Analogs

40119077
22567046
3957330

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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)	1.93	6.78	-104.51	4	3	2	47	237.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.26	-57.76	3	3	1	45	236.383	3	↓ MOL2 SDF SMILES Flexibase

16577377

Analogs

34454963

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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)	1.48	4.21	-8.1	1	3	0	38	180.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.72	-29.56	2	3	1	39	181.259	2	↓ MOL2 SDF SMILES Flexibase

69737183

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)	2.42	5.58	-34.54	2	5	1	65	332.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.13	-15.32	1	5	0	64	331.507	6	↓ MOL2 SDF SMILES Flexibase

65565723

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)	1.23	2.22	-21.9	2	6	0	95	313.423	4	↓ MOL2 SDF SMILES Flexibase

65565724

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)	1.23	2.34	-20.72	2	6	0	95	313.423	4	↓ MOL2 SDF SMILES Flexibase

65724520

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)	3.04	7.84	-28.09	3	4	1	62	310.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	7.4	-14.03	2	4	0	61	309.479	7	↓ MOL2 SDF SMILES Flexibase

69849965

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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)	0.22	3.94	-52.59	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	3.55	-7.33	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.4	-108	4	4	2	56	225.336	4	↓ MOL2 SDF SMILES Flexibase

69849967

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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)	0.22	3.3	-51.12	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	2.91	-6.85	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	3.76	-108.87	4	4	2	56	225.336	4	↓ MOL2 SDF SMILES Flexibase

69849968

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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)	0.22	3.3	-51.89	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	2.91	-6.97	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	3.76	-108.32	4	4	2	56	225.336	4	↓ MOL2 SDF SMILES Flexibase

69849969

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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)	0.22	3.94	-53.37	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	3.55	-7.35	2	4	0	53	223.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.4	-107.48	4	4	2	56	225.336	4	↓ MOL2 SDF SMILES Flexibase

69850226

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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)	1.13	6.69	-32.06	1	3	1	28	181.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	6	-6.63	0	3	0	27	180.251	2	↓ MOL2 SDF SMILES Flexibase

69850227

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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)	1.13	5.9	-31.3	1	3	1	28	181.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	5.39	-6.25	0	3	0	27	180.251	2	↓ MOL2 SDF SMILES Flexibase

69850228

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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)	1.13	5.9	-32.27	1	3	1	28	181.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	5.39	-6.16	0	3	0	27	180.251	2	↓ MOL2 SDF SMILES Flexibase

69850229

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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)	1.13	6.69	-32.03	1	3	1	28	181.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	6	-6.65	0	3	0	27	180.251	2	↓ MOL2 SDF SMILES Flexibase

69850231

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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)	1.22	6.43	-28.47	1	3	1	28	195.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	5.95	-7.18	0	3	0	27	194.278	2	↓ MOL2 SDF SMILES Flexibase

69850232

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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)	1.22	5.79	-29.39	1	3	1	28	195.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	5.31	-6.74	0	3	0	27	194.278	2	↓ MOL2 SDF SMILES Flexibase

69850233

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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)	1.22	5.79	-29.36	1	3	1	28	195.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	5.31	-6.68	0	3	0	27	194.278	2	↓ MOL2 SDF SMILES Flexibase

69850235

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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)	1.22	6.43	-28.49	1	3	1	28	195.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	5.95	-7.2	0	3	0	27	194.278	2	↓ MOL2 SDF SMILES Flexibase

69963367

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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)	1.73	6.26	-95.82	4	3	2	47	223.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.94	-51.03	3	3	1	45	222.356	4	↓ MOL2 SDF SMILES Flexibase

69963371

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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)	1.73	7.08	-96.94	4	3	2	47	223.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.46	-49.76	3	3	1	45	222.356	4	↓ MOL2 SDF SMILES Flexibase

69963375

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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)	1.73	6.95	-96.4	4	3	2	47	223.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.61	-49.49	3	3	1	45	222.356	4	↓ MOL2 SDF SMILES Flexibase

69963387

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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)	1.73	6.4	-96.52	4	3	2	47	223.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.77	-51.15	3	3	1	45	222.356	4	↓ MOL2 SDF SMILES Flexibase

69963561

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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)	1.43	5.36	-102.62	4	3	2	47	223.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.72	-52.27	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 82211
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 = 82211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=82211&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": "82211"        

    });
</script>

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