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ZINC Item

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22995827

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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)	0.98	0.69	-8.82	1	4	0	44	268.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.01	-35.58	2	4	1	45	269.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.8	-33.8	2	4	1	45	269.39	5	↓ MOL2 SDF SMILES Flexibase

22995828

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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)	0.98	0.44	-8.28	1	4	0	44	268.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.76	-34.24	2	4	1	45	269.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.84	-34.25	2	4	1	45	269.39	5	↓ MOL2 SDF SMILES Flexibase

14007447

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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)	2.06	5.34	-10.65	0	5	0	50	296.392	5	↓ MOL2 SDF SMILES Flexibase

14007450

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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)	2.06	5.41	-9.76	0	5	0	50	296.392	5	↓ MOL2 SDF SMILES Flexibase

55068171

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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)	2.49	6.87	-34.07	1	3	1	25	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	4.92	-6.37	0	3	0	24	266.41	5	↓ MOL2 SDF SMILES Flexibase

55068173

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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)	2.49	6.87	-34.16	1	3	1	25	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	4.95	-6.38	0	3	0	24	266.41	5	↓ MOL2 SDF SMILES Flexibase

55068184

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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)	3.42	7.6	-33.91	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.65	-4.56	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55068187

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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)	3.42	7.6	-33.99	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.68	-4.54	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55068194

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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)	3.28	8.47	-33.69	1	3	1	25	295.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.53	-5.84	0	3	0	24	294.464	6	↓ MOL2 SDF SMILES Flexibase

55068198

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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)	3.28	8.48	-33.7	1	3	1	25	295.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.51	-5.85	0	3	0	24	294.464	6	↓ MOL2 SDF SMILES Flexibase

55068200

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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	7.69	-33.93	1	3	1	25	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.74	-6.21	0	3	0	24	280.437	5	↓ MOL2 SDF SMILES Flexibase

55068203

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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	7.69	-33.95	1	3	1	25	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.77	-6.22	0	3	0	24	280.437	5	↓ MOL2 SDF SMILES Flexibase

55068291

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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)	3.29	7.5	-33.9	1	3	1	25	301.863	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.54	-4.62	0	3	0	24	300.855	5	↓ MOL2 SDF SMILES Flexibase

55068293

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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)	3.29	7.5	-33.6	1	3	1	25	301.863	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.58	-4.58	0	3	0	24	300.855	5	↓ MOL2 SDF SMILES Flexibase

55068500

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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)	3.23	7.49	-35.71	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	5.53	-7.57	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55068503

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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)	3.23	7.5	-35.75	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	5.56	-7.56	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55068577

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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)	3.62	7.69	-32.89	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	5.77	-4.16	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

55068579

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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)	3.62	7.7	-33.28	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	5.79	-4.18	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

55068582

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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)	3.62	7.94	-33.32	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.03	-4.31	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

55068585

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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)	3.62	7.95	-33.77	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.04	-4.4	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

55080084

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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)	2.40	7.21	-35.78	1	3	1	25	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.22	-6.45	0	3	0	24	266.41	5	↓ MOL2 SDF SMILES Flexibase

55080091

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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)	3.34	7.93	-35.32	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	5.96	-4.75	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55080094

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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)	3.20	8.81	-35.06	1	3	1	25	295.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.82	-5.96	0	3	0	24	294.464	6	↓ MOL2 SDF SMILES Flexibase

55080097

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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)	2.62	8.02	-35.64	1	3	1	25	281.445	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.03	-6.33	0	3	0	24	280.437	5	↓ MOL2 SDF SMILES Flexibase

55080127

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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)	3.21	7.83	-35.28	1	3	1	25	301.863	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	5.84	-4.85	0	3	0	24	300.855	5	↓ MOL2 SDF SMILES Flexibase

55080199

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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)	3.14	7.83	-37.29	1	3	1	25	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.83	-7.7	0	3	0	24	345.306	5	↓ MOL2 SDF SMILES Flexibase

55080223

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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)	3.54	8.04	-34.55	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.05	-4.28	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

55080225

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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)	3.54	8.28	-35.11	1	3	1	25	315.89	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.31	-4.45	0	3	0	24	314.882	5	↓ MOL2 SDF SMILES Flexibase

48945971

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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)	3.60	7.33	-32.12	1	3	1	25	315.89	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.19	-4.41	0	3	0	24	314.882	4	↓ MOL2 SDF SMILES Flexibase

48945972

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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)	3.60	7.58	-32.61	1	3	1	25	315.89	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.46	-4.59	0	3	0	24	314.882	4	↓ MOL2 SDF SMILES Flexibase

48945980

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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)	3.20	7.13	-34.67	1	3	1	25	346.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	4.97	-7.77	0	3	0	24	345.306	4	↓ MOL2 SDF SMILES Flexibase

48945990

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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)	3.40	7.23	-32.89	1	3	1	25	346.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	5.09	-4.77	0	3	0	24	345.306	4	↓ MOL2 SDF SMILES Flexibase

48945992

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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)	3.26	8.11	-32.65	1	3	1	25	295.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	5.96	-6.1	0	3	0	24	294.464	5	↓ MOL2 SDF SMILES Flexibase

48945993

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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)	2.69	7.32	-32.86	1	3	1	25	281.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.17	-6.46	0	3	0	24	280.437	4	↓ MOL2 SDF SMILES Flexibase

48946004

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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)	3.27	7.13	-32.89	1	3	1	25	301.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	4.98	-4.86	0	3	0	24	300.855	4	↓ MOL2 SDF SMILES Flexibase

37331813

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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)	1.38	4.78	-15.58	0	4	0	41	331.235	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.93	-52.38	1	4	1	42	332.243	3	↓ MOL2 SDF SMILES Flexibase

37332029

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42775840
42775844

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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)	3.29	7.57	-35.35	1	3	1	25	301.863	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.31	-4.66	0	3	0	24	300.855	5	↓ MOL2 SDF SMILES Flexibase

37332031

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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)	3.29	7.63	-36.47	1	3	1	25	301.863	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.37	-4.96	0	3	0	24	300.855	5	↓ MOL2 SDF SMILES Flexibase

37332049

Analogs

42775746
45699865

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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)	2.90	7.14	-37.44	1	3	1	25	332.287	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	4.85	-7.92	0	3	0	24	331.279	5	↓ MOL2 SDF SMILES Flexibase

37332072

Analogs

45700218
45700222

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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)	2.79	6.82	-34.7	1	3	1	25	287.836	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.56	-4.8	0	3	0	24	286.828	4	↓ MOL2 SDF SMILES Flexibase

37332074

Analogs

45700218
45700222

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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)	2.79	6.89	-35.81	1	3	1	25	287.836	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.62	-5.07	0	3	0	24	286.828	4	↓ MOL2 SDF SMILES Flexibase

37332097

Analogs

42775746
45699865

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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)	2.39	6.39	-36.75	1	3	1	25	318.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.1	-8.07	0	3	0	24	317.252	4	↓ MOL2 SDF SMILES Flexibase

37332374

Analogs

45700218
45700222

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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)	2.41	5.92	-35.85	1	3	1	25	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	3.55	-4.81	0	3	0	24	272.801	3	↓ MOL2 SDF SMILES Flexibase

37332376

Analogs

45700218
45700222

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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)	2.41	6.17	-36.42	1	3	1	25	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	3.8	-5.04	0	3	0	24	272.801	3	↓ MOL2 SDF SMILES Flexibase

37332398

Analogs

42775746
45699865

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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)	2.02	5.7	-38.24	1	3	1	25	304.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	3.32	-8.25	0	3	0	24	303.225	3	↓ MOL2 SDF SMILES Flexibase

42462676

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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)	2.47	6.5	-33.06	1	3	1	25	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.36	-6.51	0	3	0	24	266.41	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128621
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 = 128621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128621&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": "128621"        

    });
</script>

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