ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44828216

Analogs

44767435
44767436

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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)	2.99	7.78	-38.72	2	4	1	57	278.42	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.84	-38.52	1	4	0	64	277.412	7	↓ MOL2 SDF SMILES Flexibase

44828218

Analogs

44767435
44767436

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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)	2.99	7.89	-39.1	2	4	1	57	278.42	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.99	-38.49	1	4	0	64	277.412	7	↓ MOL2 SDF SMILES Flexibase

44828219

Analogs

49295862
49295865
37469935
37469936
37469802

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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)	0.97	5.43	-40.26	2	4	1	57	222.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.37	-34.2	1	4	0	64	221.304	4	↓ MOL2 SDF SMILES Flexibase

44828221

Analogs

49295862
49295865
37469935
37469936
37469802

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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)	0.97	5.43	-39.78	2	4	1	57	222.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.37	-34.88	1	4	0	64	221.304	4	↓ MOL2 SDF SMILES Flexibase

44828222

Analogs

49295862
49295865
37469935
37469936
37469802

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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)	0.97	5.46	-40.52	2	4	1	57	222.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.42	-35.26	1	4	0	64	221.304	4	↓ MOL2 SDF SMILES Flexibase

44828224

Analogs

49295862
49295865
37469935
37469936
37469802

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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)	0.97	5.46	-40.49	2	4	1	57	222.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.42	-34.52	1	4	0	64	221.304	4	↓ MOL2 SDF SMILES Flexibase

44828225

Analogs

44767435
44767436

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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)	1.53	6.22	-40.61	2	4	1	57	236.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.14	-33.75	1	4	0	64	235.331	5	↓ MOL2 SDF SMILES Flexibase

44828227

Analogs

44767435
44767436

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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)	1.53	6.21	-39.97	2	4	1	57	236.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.15	-34.68	1	4	0	64	235.331	5	↓ MOL2 SDF SMILES Flexibase

44828228

Analogs

44767435
44767436

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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)	1.53	6.31	-40.77	2	4	1	57	236.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.29	-34.25	1	4	0	64	235.331	5	↓ MOL2 SDF SMILES Flexibase

44828230

Analogs

44767435
44767436

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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)	1.53	6.24	-40.67	2	4	1	57	236.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.2	-34.38	1	4	0	64	235.331	5	↓ MOL2 SDF SMILES Flexibase

44828232

Analogs

49295862
49295865
37469935
37469804
37469885

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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)	1.97	5.98	-39.69	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.93	-33	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44828233

Analogs

49295862
49295865
37469935
37469804
37469885

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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)	1.97	6.09	-40	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.09	-33.12	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44828235

Analogs

49295862
49295865
37469935
37469804
37469885

Draw Identity 99% 90% 80% 70%

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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)	1.97	6.01	-39.85	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.98	-33.98	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44828236

Analogs

49295862
49295865
37469935
37469804
37469885

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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)	1.97	6.01	-39.86	2	4	1	57	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.98	-33.27	1	4	0	64	235.331	4	↓ MOL2 SDF SMILES Flexibase

44828244

Analogs

49295862
49295865
60065763
60065764

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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)	0.47	4.89	-50.41	2	4	1	57	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	3.01	-37.49	1	4	0	64	207.277	3	↓ MOL2 SDF SMILES Flexibase

44828245

Analogs

49295862
49295865
60065763
60065764

Draw Identity 99% 90% 80% 70%

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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)	0.47	4.79	-49.14	2	4	1	57	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.87	-37.97	1	4	0	64	207.277	3	↓ MOL2 SDF SMILES Flexibase

44828247

Analogs

49295862
49295865
60065763
60065764

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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)	0.47	4.82	-50.08	2	4	1	57	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.91	-39.2	1	4	0	64	207.277	3	↓ MOL2 SDF SMILES Flexibase

44828248

Analogs

49295862
49295865
60065763
60065764

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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)	0.47	4.82	-50.11	2	4	1	57	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	2.91	-37.94	1	4	0	64	207.277	3	↓ MOL2 SDF SMILES Flexibase

62029844

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)	-0.01	2.13	-33.51	3	4	1	43	242.387	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	2.92	-105.5	4	4	2	45	243.395	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	-0.02	-2.13	2	4	0	42	241.379	7	↓ MOL2 SDF SMILES Flexibase

62029845

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)	-0.01	2.19	-32.81	3	4	1	43	242.387	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	3.99	-98.7	4	4	2	44	243.395	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	0.23	-42.91	3	4	1	43	242.387	7	↓ MOL2 SDF SMILES Flexibase

52832511

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)	0.77	7.39	-38.95	2	3	1	40	166.248	3	↓ MOL2 SDF SMILES Flexibase

52832513

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)	0.77	7.39	-38.72	2	3	1	40	166.248	3	↓ MOL2 SDF SMILES Flexibase

52832897

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)	0.38	6.65	-40.16	2	3	1	40	152.221	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	4.31	-4.47	1	3	0	39	151.213	2	↓ MOL2 SDF SMILES Flexibase

52832899

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)	0.38	6.69	-39.48	2	3	1	40	152.221	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	4.2	-4.35	1	3	0	39	151.213	2	↓ MOL2 SDF SMILES Flexibase

54713934

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)	1.67	6.31	-38.83	2	3	1	34	245.774	5	↓ MOL2 SDF SMILES Flexibase

54713935

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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)	1.67	6.32	-38.86	2	3	1	34	245.774	5	↓ MOL2 SDF SMILES Flexibase

54713936

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)	1.67	6.37	-38.66	2	3	1	34	245.774	5	↓ MOL2 SDF SMILES Flexibase

54713937

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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)	1.67	6.38	-38.68	2	3	1	34	245.774	5	↓ MOL2 SDF SMILES Flexibase

54715694

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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)	1.28	5.71	-38.3	2	3	1	34	231.747	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.41	-5.71	1	3	0	32	230.739	4	↓ MOL2 SDF SMILES Flexibase

54715695

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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)	1.28	5.82	-39.16	2	3	1	34	231.747	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.44	-4.86	1	3	0	32	230.739	4	↓ MOL2 SDF SMILES Flexibase

54715696

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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)	1.28	5.74	-39.11	2	3	1	34	231.747	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.39	-5.32	1	3	0	32	230.739	4	↓ MOL2 SDF SMILES Flexibase

54715697

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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)	1.28	5.75	-39.07	2	3	1	34	231.747	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.4	-5.34	1	3	0	32	230.739	4	↓ MOL2 SDF SMILES Flexibase

68879294

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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)	0.93	4.53	-71.47	3	3	1	44	253.288	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	2.15	-29.75	2	3	0	43	252.28	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.18	-50.4	2	3	0	40	252.28	6	↓ MOL2 SDF SMILES Flexibase

68879298

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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)	0.93	4.56	-72.18	3	3	1	44	253.288	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	2.09	-29.56	2	3	0	43	252.28	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	3.25	-50.4	2	3	0	40	252.28	6	↓ MOL2 SDF SMILES Flexibase

61293251

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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)	0.40	5.17	-86.76	4	4	2	50	241.379	7	↓ MOL2 SDF SMILES Flexibase

61293252

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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)	0.40	5.24	-86.64	4	4	2	50	241.379	7	↓ MOL2 SDF SMILES Flexibase

61293253

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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)	1.29	5.59	-92.48	4	4	2	50	255.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.37	-38.55	3	4	1	46	254.398	6	↓ MOL2 SDF SMILES Flexibase

61293256

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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)	1.29	5.66	-92.58	4	4	2	50	255.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.44	-38.23	3	4	1	46	254.398	6	↓ MOL2 SDF SMILES Flexibase

61299227

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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)	0.02	4.68	-89.18	4	4	2	50	227.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	2.3	-41.63	3	4	1	49	226.344	6	↓ MOL2 SDF SMILES Flexibase

61299228

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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)	0.02	4.68	-89.02	4	4	2	50	227.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	2.3	-42.58	3	4	1	49	226.344	6	↓ MOL2 SDF SMILES Flexibase

61299229

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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)	0.90	5.1	-97.19	4	4	2	50	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	3.88	-38.22	3	4	1	46	240.371	5	↓ MOL2 SDF SMILES Flexibase

61299230

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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)	0.90	5.1	-96.56	4	4	2	50	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	3.88	-38.32	3	4	1	46	240.371	5	↓ MOL2 SDF SMILES Flexibase

61299899

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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)	0.69	4.86	-79.67	4	3	2	33	213.369	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.36	-38.75	3	3	1	32	212.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.52	-36.43	3	3	1	32	212.361	7	↓ MOL2 SDF SMILES Flexibase

61299900

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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)	0.69	4.96	-79.17	4	3	2	33	213.369	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.39	-38.6	3	3	1	32	212.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.56	-36.57	3	3	1	32	212.361	7	↓ MOL2 SDF SMILES Flexibase

61299901

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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)	1.58	5.54	-84.22	4	3	2	33	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.37	-29.16	3	3	1	28	226.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.21	-33.45	3	3	1	32	226.388	6	↓ MOL2 SDF SMILES Flexibase

61299902

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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)	1.58	5.64	-83.5	4	3	2	33	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.48	-28.69	3	3	1	28	226.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.24	-34.14	3	3	1	32	226.388	6	↓ MOL2 SDF SMILES Flexibase

61316572

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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)	0.91	4.78	-94.29	4	4	2	50	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.55	-36.7	3	4	1	46	240.371	5	↓ MOL2 SDF SMILES Flexibase

61316573

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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)	0.91	4.85	-94.52	4	4	2	50	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.62	-36.49	3	4	1	46	240.371	5	↓ MOL2 SDF SMILES Flexibase

61319039

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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)	0.53	4.29	-98.97	4	4	2	50	227.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.06	-36.26	3	4	1	46	226.344	4	↓ MOL2 SDF SMILES Flexibase

61319041

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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)	0.53	4.29	-98.34	4	4	2	50	227.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	3.06	-36.21	3	4	1	46	226.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11319
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 = 11319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11319&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": "11319"        

    });
</script>

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