ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52867234

Analogs

44513703

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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)	2.94	9.34	-37.9	1	3	1	25	301.863	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.15	-9.09	0	3	0	24	300.855	4	↓ MOL2 SDF SMILES Flexibase

52867239

Analogs

44513703

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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)	2.94	9.34	-37.89	1	3	1	25	301.863	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.15	-8.97	0	3	0	24	300.855	4	↓ MOL2 SDF SMILES Flexibase

52873136

Analogs

44513703

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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)	2.94	9.36	-38.67	1	3	1	25	301.863	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.16	-9.09	0	3	0	24	300.855	4	↓ MOL2 SDF SMILES Flexibase

36753823

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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)	1.57	4.81	-45.14	3	4	1	51	361.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	7.01	-109.33	4	4	2	52	362.337	5	↓ MOL2 SDF SMILES Flexibase

36753945

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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)	0.90	4.68	-45.53	3	4	1	51	294.444	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	6.88	-107.24	4	4	2	52	295.452	6	↓ MOL2 SDF SMILES Flexibase

36754142

Analogs

50990246

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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)	1.82	3.26	-43.99	4	4	1	60	296.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.2	-107.96	5	4	2	61	297.468	5	↓ MOL2 SDF SMILES Flexibase

36754144

Analogs

50990246

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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)	1.82	3.25	-44.67	4	4	1	60	296.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.21	-107.97	5	4	2	61	297.468	5	↓ MOL2 SDF SMILES Flexibase

36754584

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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	3.17	-46.07	3	4	1	51	268.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	5.37	-107.57	4	4	2	52	269.414	4	↓ MOL2 SDF SMILES Flexibase

36754653

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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)	1.06	3.8	-45.66	3	4	1	51	302.851	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.99	-109.2	4	4	2	52	303.859	4	↓ MOL2 SDF SMILES Flexibase

36754793

Analogs

51924615

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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)	0.51	1.1	-45.31	4	4	1	60	254.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	3.27	-107.28	5	4	2	61	255.387	4	↓ MOL2 SDF SMILES Flexibase

36754797

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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)	1.07	1.91	-44.93	4	4	1	60	268.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	4.1	-107.3	5	4	2	61	269.414	4	↓ MOL2 SDF SMILES Flexibase

36754799

Analogs

15261512
15261510
12787194

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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)	1.07	1.91	-44.94	4	4	1	60	268.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	4.1	-107.12	5	4	2	61	269.414	4	↓ MOL2 SDF SMILES Flexibase

62844206

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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)	2.07	7.66	-64.01	2	5	0	74	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.5	-54.63	1	5	-1	72	309.411	5	↓ MOL2 SDF SMILES Flexibase

62844207

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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)	2.07	7.66	-63.91	2	5	0	74	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.5	-54.6	1	5	-1	72	309.411	5	↓ MOL2 SDF SMILES Flexibase

62844208

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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)	1.51	6.85	-64.73	2	5	0	74	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.69	-55.28	1	5	-1	72	295.384	5	↓ MOL2 SDF SMILES Flexibase

62844315

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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)	1.25	8.95	-65.67	1	5	0	65	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.77	-58.61	0	5	-1	64	309.411	5	↓ MOL2 SDF SMILES Flexibase

62846436

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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)	1.84	7.33	-64.18	2	5	0	74	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	5.16	-54.75	1	5	-1	72	309.411	6	↓ MOL2 SDF SMILES Flexibase

62876016

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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)	2.07	7.85	-47.64	2	5	0	74	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.06	-47.44	1	5	-1	72	309.411	5	↓ MOL2 SDF SMILES Flexibase

62876017

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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)	2.07	7.85	-47.67	2	5	0	74	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.06	-47.44	1	5	-1	72	309.411	5	↓ MOL2 SDF SMILES Flexibase

62876020

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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)	1.51	7.04	-48.25	2	5	0	74	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.25	-47.95	1	5	-1	72	295.384	5	↓ MOL2 SDF SMILES Flexibase

62876021

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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)	1.51	7.01	-47.78	2	5	0	74	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.22	-47.77	1	5	-1	72	295.384	5	↓ MOL2 SDF SMILES Flexibase

62876526

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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)	1.25	9.13	-47.99	1	5	0	65	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.32	-50.19	0	5	-1	64	309.411	5	↓ MOL2 SDF SMILES Flexibase

62876527

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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)	1.25	9.1	-47.87	1	5	0	65	310.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	7.29	-50.4	0	5	-1	64	309.411	5	↓ MOL2 SDF SMILES Flexibase

62877375

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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)	1.84	7.57	-44.08	2	5	0	74	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.06	-53.94	1	5	-1	72	309.411	6	↓ MOL2 SDF SMILES Flexibase

62877376

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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)	1.84	7.63	-44.03	2	5	0	74	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.05	-55.1	1	5	-1	72	309.411	6	↓ MOL2 SDF SMILES Flexibase

69173911

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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	10.02	-40.52	2	5	1	54	400.996	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.22	-16.55	1	5	0	53	399.988	8	↓ MOL2 SDF SMILES Flexibase

69173914

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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	9.74	-41.78	2	5	1	54	400.996	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.7	-14.64	1	5	0	53	399.988	8	↓ MOL2 SDF SMILES Flexibase

69173916

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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	9.74	-43.33	2	5	1	54	400.996	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.7	-16.07	1	5	0	53	399.988	8	↓ MOL2 SDF SMILES Flexibase

69173918

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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	10.02	-38.87	2	5	1	54	400.996	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.22	-15.7	1	5	0	53	399.988	8	↓ MOL2 SDF SMILES Flexibase

66878787

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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)	2.22	5.24	-50.6	2	6	1	71	394.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	3.07	-13.06	1	6	0	70	393.962	7	↓ MOL2 SDF SMILES Flexibase

66882728

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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)	2.22	5.04	-51.39	2	6	1	71	394.97	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	2.88	-13.18	1	6	0	70	393.962	7	↓ MOL2 SDF SMILES Flexibase

70188145

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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)	1.82	7.37	-98.48	4	4	2	52	331.913	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	5.18	-47.98	3	4	1	51	330.905	6	↓ MOL2 SDF SMILES Flexibase

70188442

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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)	1.02	6.74	-97.28	4	4	2	52	297.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.55	-48.81	3	4	1	51	296.46	6	↓ MOL2 SDF SMILES Flexibase

70188463

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7459700
7459695

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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)	1.84	5.47	-96.78	5	4	2	61	297.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3.29	-47.42	4	4	1	60	296.46	6	↓ MOL2 SDF SMILES Flexibase

70188464

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7459700
7459695

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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)	1.84	5.47	-96.79	5	4	2	61	297.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3.29	-47.42	4	4	1	60	296.46	6	↓ MOL2 SDF SMILES Flexibase

70188530

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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)	1.28	4.65	-96.99	5	4	2	61	283.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	2.48	-47.99	4	4	1	60	282.433	6	↓ MOL2 SDF SMILES Flexibase

70189899

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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)	2.00	8.62	-93.37	3	4	2	41	311.495	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	6.43	-44.93	2	4	1	40	310.487	7	↓ MOL2 SDF SMILES Flexibase

70189924

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7459700
7459695

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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)	2.82	7.35	-92.8	4	4	2	50	311.495	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.17	-42.67	3	4	1	49	310.487	7	↓ MOL2 SDF SMILES Flexibase

70189925

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7459700
7459695

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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)	2.82	7.35	-92.83	4	4	2	50	311.495	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.17	-42.66	3	4	1	49	310.487	7	↓ MOL2 SDF SMILES Flexibase

70189978

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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)	2.26	6.53	-93.06	4	4	2	50	297.468	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.36	-43.22	3	4	1	49	296.46	7	↓ MOL2 SDF SMILES Flexibase

70192664

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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)	2.76	5.15	-47.79	3	4	1	49	310.487	7	↓ MOL2 SDF SMILES Flexibase

70192666

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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)	2.76	5.15	-47.17	3	4	1	49	310.487	7	↓ MOL2 SDF SMILES Flexibase

70193165

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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)	1.94	7	-46.96	2	4	1	40	310.487	7	↓ MOL2 SDF SMILES Flexibase

70193166

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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)	1.94	6.4	-50.05	2	4	1	40	310.487	7	↓ MOL2 SDF SMILES Flexibase

70193334

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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)	2.20	4.9	-44.38	3	4	1	49	296.46	7	↓ MOL2 SDF SMILES Flexibase

70193335

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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)	2.20	4.31	-47.7	3	4	1	49	296.46	7	↓ MOL2 SDF SMILES Flexibase

37308326

Analogs

12915167
12915170

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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)	1.95	4.13	-39.84	3	4	1	54	283.417	5	↓ MOL2 SDF SMILES Flexibase

37308328

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12915167
12915170

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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)	1.95	4.13	-39.8	3	4	1	54	283.417	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27896
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 = 27896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27896&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": "27896"        

    });
</script>

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