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ZINC Item

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52842016

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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)	3.68	8.7	-14.38	1	5	0	56	345.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.2	-35.12	2	5	1	57	346.357	6	↓ MOL2 SDF SMILES Flexibase

52842063

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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)	3.06	6.4	-13.43	2	5	0	67	295.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.9	-32.95	3	5	1	68	296.35	4	↓ MOL2 SDF SMILES Flexibase

52842149

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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)	3.48	7.08	-12.96	2	5	0	67	309.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.58	-32.62	3	5	1	68	310.377	4	↓ MOL2 SDF SMILES Flexibase

52842153

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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)	3.09	5.72	-14.17	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.22	-35.19	3	6	1	78	326.376	5	↓ MOL2 SDF SMILES Flexibase

52842155

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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)	3.48	7.07	-13.16	2	5	0	67	309.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.57	-32.83	3	5	1	68	310.377	4	↓ MOL2 SDF SMILES Flexibase

52953442

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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)	0.94	5.64	-23.02	3	8	0	105	393.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	6.12	-44.5	4	8	1	106	394.455	6	↓ MOL2 SDF SMILES Flexibase

52953465

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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)	1.69	5.8	-21.01	3	6	0	90	368.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	6.3	-38.56	4	6	1	91	369.47	7	↓ MOL2 SDF SMILES Flexibase

52953898

Analogs

25387311

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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)	2.48	9.38	-18.41	1	9	0	111	398.419	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	9.89	-38.8	2	9	1	112	399.427	8	↓ MOL2 SDF SMILES Flexibase

52953935

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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)	2.70	7.59	-14.36	3	7	0	88	379.464	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.08	-37.82	4	7	1	89	380.472	6	↓ MOL2 SDF SMILES Flexibase

53370768

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25402268

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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)	2.31	7.73	-12.75	2	8	0	105	353.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.22	-34.22	3	8	1	106	354.39	6	↓ MOL2 SDF SMILES Flexibase

53371030

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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)	1.77	5.36	-18.18	2	7	0	93	396.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.86	-41.99	3	7	1	94	397.48	7	↓ MOL2 SDF SMILES Flexibase

53421792

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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)	3.36	7.23	-12.61	2	6	0	76	367.449	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	7.73	-37.96	3	6	1	77	368.457	8	↓ MOL2 SDF SMILES Flexibase

53421799

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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)	2.74	6.93	-18.95	3	6	0	87	368.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7	-40.97	4	6	1	88	369.42	5	↓ MOL2 SDF SMILES Flexibase

36329996

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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	8.94	-12.21	2	4	0	58	422.323	6	↓ MOL2 SDF SMILES Flexibase

12538715

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12538716
40180789
40180790
40180793
40180794

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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	9.33	-11.62	1	6	0	65	381.476	8	↓ MOL2 SDF SMILES Flexibase

12538716

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40180789
40180790
40180793
40180794
40180795

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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	9.36	-11.96	1	6	0	65	381.476	8	↓ MOL2 SDF SMILES Flexibase

12538728

Analogs

12538730
40180789
40180790
40180807
40180808

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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)	4.34	10.14	-11.83	1	6	0	65	395.503	9	↓ MOL2 SDF SMILES Flexibase

12538730

Analogs

40180789
40180790
40180807
40180808
40180809

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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)	4.34	10.14	-11.84	1	6	0	65	395.503	9	↓ MOL2 SDF SMILES Flexibase

12539157

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12539158

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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)	3.03	8.32	-11.61	1	7	0	75	395.459	8	↓ MOL2 SDF SMILES Flexibase

12539158

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12539157

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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)	3.03	8.33	-12.01	1	7	0	75	395.459	8	↓ MOL2 SDF SMILES Flexibase

12539222

Analogs

12539223

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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)	2.71	6.4	-12.2	2	6	0	76	339.395	6	↓ MOL2 SDF SMILES Flexibase

12539223

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12539222

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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)	2.71	6.4	-12.23	2	6	0	76	339.395	6	↓ MOL2 SDF SMILES Flexibase

12539756

Analogs

12539757

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.86	-10.68	2	4	0	58	317.751	3	↓ MOL2 SDF SMILES Flexibase

12539757

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12539756

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.86	-10.68	2	4	0	58	317.751	3	↓ MOL2 SDF SMILES Flexibase

13281850

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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)	3.37	8.72	-18.53	2	7	0	104	338.367	5	↓ MOL2 SDF SMILES Flexibase

13281851

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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)	3.37	7.5	-13.45	2	7	0	104	338.367	5	↓ MOL2 SDF SMILES Flexibase

54817523

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44684391

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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)	3.09	6.49	-11.42	2	5	0	67	309.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.97	-36.63	3	5	1	68	310.377	5	↓ MOL2 SDF SMILES Flexibase

54817525

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44684391

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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)	3.09	6.49	-11.44	2	5	0	67	309.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.96	-36.63	3	5	1	68	310.377	5	↓ MOL2 SDF SMILES Flexibase

57287977

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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)	2.64	4.3	-46.37	2	7	-1	106	385.469	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.6	-57.53	3	7	0	107	386.477	6	↓ MOL2 SDF SMILES Flexibase

57287978

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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)	2.64	4.51	-45.53	2	7	-1	106	385.469	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	4.58	-57.51	3	7	0	107	386.477	6	↓ MOL2 SDF SMILES Flexibase

57995762

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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)	3.33	8.49	-12.01	1	4	0	47	358.239	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.98	-32.52	2	4	1	48	359.247	4	↓ MOL2 SDF SMILES Flexibase

57995773

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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)	1.86	5.85	-17.76	1	7	0	84	386.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.34	-41.31	2	7	1	86	387.485	6	↓ MOL2 SDF SMILES Flexibase

57995786

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.14	-15.61	1	7	0	75	369.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.64	-37.9	2	7	1	76	370.429	7	↓ MOL2 SDF SMILES Flexibase

57995807

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	7.67	-15.45	1	7	0	75	369.421	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	8.18	-35.85	2	7	1	76	370.429	7	↓ MOL2 SDF SMILES Flexibase

57995844

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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)	1.61	4.03	-17.99	2	7	0	93	372.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.52	-41.64	3	7	1	94	373.458	6	↓ MOL2 SDF SMILES Flexibase

57995882

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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)	1.78	4.64	-47.7	1	7	-1	95	371.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.13	-55.52	2	7	0	96	372.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.09	-40.51	3	7	1	94	373.458	6	↓ MOL2 SDF SMILES Flexibase

57995918

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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)	3.36	7.79	-11.65	1	5	0	56	388.265	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	8.28	-31.1	2	5	1	57	389.273	5	↓ MOL2 SDF SMILES Flexibase

57995953

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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	7.28	-11.8	1	6	0	65	353.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	7.78	-34.65	2	6	1	67	354.43	6	↓ MOL2 SDF SMILES Flexibase

57995963

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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)	3.02	7.72	-11.6	1	6	0	65	373.84	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.21	-34.27	2	6	1	67	374.848	6	↓ MOL2 SDF SMILES Flexibase

57995987

Analogs

40180966
40181022
40181023
40184798
40184855

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	8.01	-13.82	1	6	0	65	353.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.49	-36.16	2	6	1	67	354.43	7	↓ MOL2 SDF SMILES Flexibase

57995990

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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)	1.80	3.39	-19.05	3	8	0	116	388.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.88	-38.31	4	8	1	118	389.457	6	↓ MOL2 SDF SMILES Flexibase

57995993

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	5.42	-17.37	2	7	0	93	398.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.92	-41.28	3	7	1	94	399.496	8	↓ MOL2 SDF SMILES Flexibase

57995997

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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)	1.99	4.88	-18.87	2	7	0	93	386.477	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.37	-41.48	3	7	1	94	387.485	7	↓ MOL2 SDF SMILES Flexibase

57996001

Analogs

40180966
40181023
40184798
40184855

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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)	2.59	8	-13.78	1	6	0	65	353.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.48	-36.22	2	6	1	67	354.43	7	↓ MOL2 SDF SMILES Flexibase

57996007

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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)	3.40	8.68	-11.54	1	6	0	65	387.867	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.18	-34.21	2	6	1	67	388.875	7	↓ MOL2 SDF SMILES Flexibase

57996029

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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)	1.42	5.4	-19.78	1	6	0	81	357.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	5.89	-42.47	2	6	1	82	358.443	5	↓ MOL2 SDF SMILES Flexibase

57996038

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	5.78	-19.2	1	6	0	81	391.88	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.28	-42.89	2	6	1	82	392.888	5	↓ MOL2 SDF SMILES Flexibase

57996039

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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)	1.82	6.08	-16.9	1	6	0	81	371.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	6.57	-37.96	2	6	1	82	372.47	5	↓ MOL2 SDF SMILES Flexibase

57996047

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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)	1.75	4.93	-50.39	1	7	-1	95	371.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.42	-53.74	2	7	0	96	372.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.42	-40.46	3	7	1	94	373.458	6	↓ MOL2 SDF SMILES Flexibase

57996073

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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	4.89	-15.82	2	7	0	93	386.477	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	5.37	-39.54	3	7	1	94	387.485	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27256
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 = 27256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27256&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": "27256"        

    });
</script>

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