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ZINC Item

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61703351

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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)	2.57	3.93	-6.81	1	3	0	42	269.222	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	4.4	-38.44	2	3	1	44	270.23	4	↓ MOL2 SDF SMILES Flexibase

61703352

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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)	2.57	3.95	-6.91	1	3	0	42	269.222	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	4.41	-38.47	2	3	1	44	270.23	4	↓ MOL2 SDF SMILES Flexibase

61703501

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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)	2.61	4.23	-53.33	3	3	1	50	269.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	3.91	-5.86	2	3	0	48	268.238	4	↓ MOL2 SDF SMILES Flexibase

61703502

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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)	2.61	4.23	-53.34	3	3	1	50	269.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	3.91	-5.59	2	3	0	48	268.238	4	↓ MOL2 SDF SMILES Flexibase

61703563

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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)	2.98	6	-46.61	2	3	1	39	283.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	4.98	-4.82	1	3	0	34	282.265	5	↓ MOL2 SDF SMILES Flexibase

61703564

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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)	2.98	5.99	-46.8	2	3	1	39	283.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	4.99	-4.55	1	3	0	34	282.265	5	↓ MOL2 SDF SMILES Flexibase

61703565

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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	6.85	-44.7	2	3	1	39	297.3	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.89	-4.6	1	3	0	34	296.292	6	↓ MOL2 SDF SMILES Flexibase

61703566

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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	6.82	-44.87	2	3	1	39	297.3	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.91	-4.38	1	3	0	34	296.292	6	↓ MOL2 SDF SMILES Flexibase

27316594

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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)	1.61	2.34	-38.19	6	6	1	105	276.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	1.86	-12.26	5	6	0	104	275.308	4	↓ MOL2 SDF SMILES Flexibase

35498674

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35498676

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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)	3.79	7.67	-47.09	2	3	1	39	336.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	6.74	-4.5	1	3	0	34	335.245	5	↓ MOL2 SDF SMILES Flexibase

35498676

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35498674

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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)	3.79	7.65	-47.25	2	3	1	39	336.253	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	6.72	-4.52	1	3	0	34	335.245	5	↓ MOL2 SDF SMILES Flexibase

35498703

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35498705

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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)	2.83	7.07	-44.43	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6	-5.93	1	3	0	34	256.349	5	↓ MOL2 SDF SMILES Flexibase

35498705

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35498703

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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)	2.83	7.05	-44.61	2	3	1	39	257.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.96	-5.96	1	3	0	34	256.349	5	↓ MOL2 SDF SMILES Flexibase

35499082

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35499084

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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	6.43	-43.99	2	3	1	39	326.189	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.47	-4.39	1	3	0	34	325.181	4	↓ MOL2 SDF SMILES Flexibase

35499084

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35499082

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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	6.26	-43.55	2	3	1	39	326.189	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.41	-4.49	1	3	0	34	325.181	4	↓ MOL2 SDF SMILES Flexibase

35499117

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35499119

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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)	2.19	5.82	-41.59	2	3	1	39	247.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.87	-5.87	1	3	0	34	246.285	4	↓ MOL2 SDF SMILES Flexibase

35499119

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35499117

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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)	2.19	5.66	-41.09	2	3	1	39	247.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.8	-6.03	1	3	0	34	246.285	4	↓ MOL2 SDF SMILES Flexibase

35501228

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35501229

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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)	3.25	6.42	-49.03	2	4	1	48	372.67	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	5.59	-5.91	1	4	0	43	371.662	5	↓ MOL2 SDF SMILES Flexibase

35501229

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35501228

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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)	3.25	6.32	-48.42	2	4	1	48	372.67	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	5.45	-6.16	1	4	0	43	371.662	5	↓ MOL2 SDF SMILES Flexibase

35501244

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35501245

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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)	2.29	5.83	-46.1	2	4	1	48	293.774	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.99	-6.78	1	4	0	43	292.766	5	↓ MOL2 SDF SMILES Flexibase

35501245

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35501244

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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)	2.29	5.72	-45.45	2	4	1	48	293.774	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.86	-7.12	1	4	0	43	292.766	5	↓ MOL2 SDF SMILES Flexibase

35501496

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35501497

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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)	4.28	7.79	-51.98	2	2	1	29	347.063	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	6.77	-4.24	1	2	0	25	346.055	3	↓ MOL2 SDF SMILES Flexibase

35501497

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35501496

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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)	4.28	7.77	-52.19	2	2	1	29	347.063	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	6.78	-4.04	1	2	0	25	346.055	3	↓ MOL2 SDF SMILES Flexibase

35501514

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35501515

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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)	3.32	7.19	-48.85	2	2	1	29	268.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.17	-4.99	1	2	0	25	267.159	3	↓ MOL2 SDF SMILES Flexibase

35501515

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35501514

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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)	3.32	7.17	-49.06	2	2	1	29	268.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.18	-4.71	1	2	0	25	267.159	3	↓ MOL2 SDF SMILES Flexibase

35501863

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35501864

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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)	4.28	7.73	-43.86	2	2	1	29	347.063	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	6.9	-2.6	1	2	0	25	346.055	3	↓ MOL2 SDF SMILES Flexibase

35501864

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35501863

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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)	4.28	7.62	-43.39	2	2	1	29	347.063	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	6.75	-2.9	1	2	0	25	346.055	3	↓ MOL2 SDF SMILES Flexibase

35501881

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35501882

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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)	3.32	7.13	-41.08	2	2	1	29	268.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.29	-3.64	1	2	0	25	267.159	3	↓ MOL2 SDF SMILES Flexibase

35501882

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35501881

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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)	3.32	7.03	-40.61	2	2	1	29	268.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.16	-4.02	1	2	0	25	267.159	3	↓ MOL2 SDF SMILES Flexibase

35636649

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39339615
39339616

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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)	2.18	6.96	-40.62	2	3	1	38	336.253	5	↓ MOL2 SDF SMILES Flexibase

35636651

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39339615
39339616

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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)	2.18	7.02	-41.61	2	3	1	38	336.253	5	↓ MOL2 SDF SMILES Flexibase

52897916

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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)	2.15	6.43	-42.4	2	2	1	29	217.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.48	-4.61	1	2	0	25	216.259	3	↓ MOL2 SDF SMILES Flexibase

52897918

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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)	2.15	6.27	-41.71	2	2	1	29	217.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.42	-5.18	1	2	0	25	216.259	3	↓ MOL2 SDF SMILES Flexibase

52897920

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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)	2.53	7.24	-40.04	2	2	1	29	231.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.39	-4.35	1	2	0	25	230.286	4	↓ MOL2 SDF SMILES Flexibase

52897922

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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)	2.53	7.12	-39.22	2	2	1	29	231.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.33	-4.94	1	2	0	25	230.286	4	↓ MOL2 SDF SMILES Flexibase

52897924

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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)	3.03	7.84	-40.26	2	2	1	29	245.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.25	-4.17	1	2	0	25	244.313	5	↓ MOL2 SDF SMILES Flexibase

52897926

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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)	3.03	7.88	-39.95	2	2	1	29	245.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.82	-5.2	1	2	0	25	244.313	5	↓ MOL2 SDF SMILES Flexibase

11535758

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34351290
34351292
8617722

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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)	2.30	-1.49	-6.76	1	2	0	33	219.671	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	-1.38	-37.92	2	2	1	34	220.679	2	↓ MOL2 SDF SMILES Flexibase

53328938

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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)	2.42	5.12	-6.67	1	2	0	33	213.28	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.56	-36.28	2	2	1	34	214.288	2	↓ MOL2 SDF SMILES Flexibase

53328943

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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)	2.42	5.03	-6.58	1	2	0	33	213.28	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.46	-36.22	2	2	1	34	214.288	2	↓ MOL2 SDF SMILES Flexibase

53329442

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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)	2.46	5.49	-48.01	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.17	-5.62	2	2	0	39	212.296	2	↓ MOL2 SDF SMILES Flexibase

53329446

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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)	2.46	5.3	-45.91	3	2	1	41	213.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.9	-4.48	2	2	0	39	212.296	2	↓ MOL2 SDF SMILES Flexibase

53329563

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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)	2.84	7.18	-41.65	2	2	1	29	227.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.46	-5.01	1	2	0	25	226.323	3	↓ MOL2 SDF SMILES Flexibase

53329568

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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)	2.84	6.95	-39.87	2	2	1	29	227.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	5.98	-4.76	1	2	0	25	226.323	3	↓ MOL2 SDF SMILES Flexibase

53329573

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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)	3.21	8.09	-40.03	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.4	-4.7	1	2	0	25	240.35	4	↓ MOL2 SDF SMILES Flexibase

53329578

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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)	3.21	7.96	-39.1	2	2	1	29	241.358	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.12	-4.86	1	2	0	25	240.35	4	↓ MOL2 SDF SMILES Flexibase

53329581

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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)	3.72	8.85	-40.79	2	2	1	29	255.385	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.91	-4.93	1	2	0	25	254.377	5	↓ MOL2 SDF SMILES Flexibase

53329586

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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)	3.72	8.82	-40.18	2	2	1	29	255.385	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.87	-4.76	1	2	0	25	254.377	5	↓ MOL2 SDF SMILES Flexibase

11832073

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11832078

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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)	2.27	-2.17	-58.61	3	4	1	59	324.198	4	↓ MOL2 SDF SMILES Flexibase

11832078

Analogs

34957914
34958758
34958759
36766548
36766549

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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)	2.27	-2.17	-58.61	3	4	1	59	324.198	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8123
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 = 8123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8123&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": "8123"        

    });
</script>

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