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ZINC Item

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35634548

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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)	1.22	2.42	-44.96	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.01	-9.69	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634549

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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)	1.22	2.38	-46.49	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.04	-9.93	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634550

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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)	1.22	2.33	-43.92	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.1	-9.88	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634551

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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)	1.22	2.29	-44.41	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-0.14	-10.2	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634552

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44678984
44678985
44678986
44678987

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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)	1.20	2.41	-44.28	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	-0.02	-9.07	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634553

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44678984
44678985
44678986
44678987

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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)	1.20	2.37	-46.7	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	-0.05	-9.45	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634554

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44678984
44678985
44678986
44678987

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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)	1.20	2.31	-43.64	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	-0.11	-9.19	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

35634555

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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)	1.20	2.28	-44.55	3	5	1	71	311.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	-0.15	-9.76	2	5	0	70	310.419	4	↓ MOL2 SDF SMILES Flexibase

19432733

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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)	1.36	4.63	-48.58	2	5	1	74	292.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	4.28	-50.27	1	5	0	76	291.376	3	↓ MOL2 SDF SMILES Flexibase

19432735

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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)	1.36	4.53	-45.1	2	5	1	74	292.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	4.23	-46.07	1	5	0	76	291.376	3	↓ MOL2 SDF SMILES Flexibase

19989038

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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)	1.34	2.67	-44.23	4	5	1	77	316.834	3	↓ MOL2 SDF SMILES Flexibase

19989043

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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)	1.34	2.72	-45.34	4	5	1	77	316.834	3	↓ MOL2 SDF SMILES Flexibase

19997854

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.69	-53.2	2	5	1	68	309.411	4	↓ MOL2 SDF SMILES Flexibase

19997857

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.57	-45.74	2	5	1	68	309.411	4	↓ MOL2 SDF SMILES Flexibase

20002870

Analogs

44516201
44686333
44686336

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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	2.76	-47.2	4	5	1	77	316.834	3	↓ MOL2 SDF SMILES Flexibase

20002873

Analogs

44686333
44686336

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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	2.61	-44.6	4	5	1	77	316.834	3	↓ MOL2 SDF SMILES Flexibase

20004052

Analogs

44686424
44686426

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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)	1.89	3.6	-46.91	4	5	1	77	310.443	3	↓ MOL2 SDF SMILES Flexibase

20004055

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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)	1.89	3.48	-45.12	4	5	1	77	310.443	3	↓ MOL2 SDF SMILES Flexibase

37336278

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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)	1.52	3.04	-43.75	3	5	1	63	296.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	0.61	-8.91	2	5	0	61	295.408	4	↓ MOL2 SDF SMILES Flexibase

37336280

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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)	1.52	2.96	-41.89	3	5	1	63	296.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	0.53	-9.2	2	5	0	61	295.408	4	↓ MOL2 SDF SMILES Flexibase

37382684

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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	4.86	-44.25	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	2.43	-7.3	1	4	0	49	345.262	3	↓ MOL2 SDF SMILES Flexibase

37382688

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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	4.76	-42.55	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	2.34	-7.5	1	4	0	49	345.262	3	↓ MOL2 SDF SMILES Flexibase

37382698

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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)	2.65	5.21	-42.55	2	4	1	51	382.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.01	-32.3	1	4	0	53	381.242	3	↓ MOL2 SDF SMILES Flexibase

37382702

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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)	2.65	5.1	-39.56	2	4	1	51	382.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.01	-34.39	1	4	0	53	381.242	3	↓ MOL2 SDF SMILES Flexibase

37382706

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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)	3.07	5.37	-41.24	2	4	1	51	380.715	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.21	-32.58	1	4	0	53	379.707	3	↓ MOL2 SDF SMILES Flexibase

37382709

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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)	3.07	5.39	-41.21	2	4	1	51	380.715	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.19	-33.43	1	4	0	53	379.707	3	↓ MOL2 SDF SMILES Flexibase

37382713

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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	6.04	-41.29	2	4	1	51	415.16	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	5.92	-31.92	1	4	0	53	414.152	3	↓ MOL2 SDF SMILES Flexibase

37382717

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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	5.96	-39.28	2	4	1	51	415.16	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	5.92	-31.9	1	4	0	53	414.152	3	↓ MOL2 SDF SMILES Flexibase

37382721

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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)	2.44	4.86	-43.46	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase

37382725

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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)	2.44	4.75	-41.21	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase

37382730

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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)	2.84	5.42	-44.13	2	4	1	51	360.297	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	2.99	-7.31	1	4	0	49	359.289	3	↓ MOL2 SDF SMILES Flexibase

37382735

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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)	2.84	5.32	-42.54	2	4	1	51	360.297	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	2.9	-7.44	1	4	0	49	359.289	3	↓ MOL2 SDF SMILES Flexibase

37382740

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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)	2.42	4.93	-40.87	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.76	-35.94	1	4	0	53	345.262	3	↓ MOL2 SDF SMILES Flexibase

37382744

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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)	2.42	4.94	-40.8	2	4	1	51	346.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.76	-36.48	1	4	0	53	345.262	3	↓ MOL2 SDF SMILES Flexibase

37382749

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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)	2.45	4.5	-48.32	2	5	1	60	376.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	2.06	-10.12	1	5	0	59	375.288	4	↓ MOL2 SDF SMILES Flexibase

37382753

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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)	2.45	4.56	-42.01	2	5	1	60	376.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	2.13	-9.81	1	5	0	59	375.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20066
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 = 20066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20066&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": "20066"        

    });
</script>

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