ZINC 12

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ZINC Item

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66162528

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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	8.94	-47.41	2	3	1	35	298.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.58	-6.85	1	3	0	30	297.398	7	↓ MOL2 SDF SMILES Flexibase

66162530

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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	8.85	-47.61	2	3	1	35	298.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.49	-6.77	1	3	0	30	297.398	7	↓ MOL2 SDF SMILES Flexibase

66162834

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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)	3.88	9.58	-44.83	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.44	-6.31	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66162835

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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)	3.88	9.56	-44.68	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.45	-6.81	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66162837

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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)	3.88	9.49	-45.11	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.35	-6.24	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66162840

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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)	3.88	9.47	-44.96	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.36	-6.73	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66171846

Analogs

43478541
43478543
43479533
43479535

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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)	3.96	9.38	-43.94	2	3	1	35	332.851	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.02	-7.23	1	3	0	30	331.843	7	↓ MOL2 SDF SMILES Flexibase

66171847

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43478541
43478543
43479533
43479535

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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)	3.96	9.29	-44.19	2	3	1	35	332.851	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	7.93	-7.08	1	3	0	30	331.843	7	↓ MOL2 SDF SMILES Flexibase

66172143

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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)	3.38	8.24	-50.8	2	4	1	44	328.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.88	-8.4	1	4	0	40	327.424	8	↓ MOL2 SDF SMILES Flexibase

66172144

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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)	3.38	8.15	-50.94	2	4	1	44	328.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.79	-8.34	1	4	0	40	327.424	8	↓ MOL2 SDF SMILES Flexibase

66180037

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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)	4.29	10.19	-43.53	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	9.08	-7.4	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180038

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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)	4.29	10.18	-43.78	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	9.06	-6.58	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180039

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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)	4.29	10.1	-43.79	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	8.99	-7.21	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180040

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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)	4.29	10.09	-43.58	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	8.97	-6.55	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180069

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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)	3.89	10.93	-40.83	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.84	-6.18	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180070

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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)	3.89	10.77	-40.49	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.87	-6.81	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180071

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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)	3.89	10.84	-41.18	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.75	-6.16	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180072

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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)	3.89	10.68	-40.2	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	9.78	-6.81	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180148

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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	9.5	-51.8	2	4	1	44	342.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.14	-10.3	1	4	0	40	341.451	8	↓ MOL2 SDF SMILES Flexibase

66180149

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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	9.42	-51.62	2	4	1	44	342.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.06	-10.37	1	4	0	40	341.451	8	↓ MOL2 SDF SMILES Flexibase

66180202

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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)	3.73	9.56	-46.92	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.2	-7.04	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180203

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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)	3.73	9.47	-47.17	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.11	-6.95	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180227

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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)	4.05	9.64	-50.46	2	3	1	35	330.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.53	-7.31	1	3	0	30	329.415	7	↓ MOL2 SDF SMILES Flexibase

66180228

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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)	4.05	9.63	-50.75	2	3	1	35	330.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.52	-8.07	1	3	0	30	329.415	7	↓ MOL2 SDF SMILES Flexibase

66180229

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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)	4.05	9.56	-50.71	2	3	1	35	330.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.44	-7.32	1	3	0	30	329.415	7	↓ MOL2 SDF SMILES Flexibase

66180230

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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)	4.05	9.54	-50.52	2	3	1	35	330.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.43	-8.2	1	3	0	30	329.415	7	↓ MOL2 SDF SMILES Flexibase

66180259

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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)	3.65	10.37	-47.46	2	3	1	35	344.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.13	-7.19	1	3	0	30	343.442	8	↓ MOL2 SDF SMILES Flexibase

66180260

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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)	3.65	10.37	-47.78	2	3	1	35	344.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.15	-7.98	1	3	0	30	343.442	8	↓ MOL2 SDF SMILES Flexibase

66180261

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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)	3.65	10.28	-47.85	2	3	1	35	344.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.04	-7.22	1	3	0	30	343.442	8	↓ MOL2 SDF SMILES Flexibase

66180262

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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)	3.65	10.28	-47.39	2	3	1	35	344.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.06	-8.06	1	3	0	30	343.442	8	↓ MOL2 SDF SMILES Flexibase

66180331

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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)	3.08	8.94	-58.66	2	4	1	44	346.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.59	-10.81	1	4	0	40	345.414	8	↓ MOL2 SDF SMILES Flexibase

66180332

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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)	3.08	8.87	-58.49	2	4	1	44	346.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.51	-10.91	1	4	0	40	345.414	8	↓ MOL2 SDF SMILES Flexibase

66180373

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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)	3.49	9	-53.9	2	3	1	35	316.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.65	-7.68	1	3	0	30	315.388	7	↓ MOL2 SDF SMILES Flexibase

66180374

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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)	3.49	8.92	-53.71	2	3	1	35	316.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.56	-7.87	1	3	0	30	315.388	7	↓ MOL2 SDF SMILES Flexibase

66180397

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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)	4.31	10.24	-44.51	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.13	-7.23	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180398

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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)	4.31	10.22	-44.67	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.11	-6.49	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180399

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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)	4.31	10.15	-44.75	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.04	-7.13	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180400

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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)	4.31	10.14	-44.45	2	3	1	35	326.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	9.02	-6.44	1	3	0	30	325.452	7	↓ MOL2 SDF SMILES Flexibase

66180429

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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)	3.91	10.97	-41.82	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.73	-6.3	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180430

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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)	3.91	10.97	-42.02	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.75	-7.02	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180431

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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)	3.91	10.88	-42.19	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.64	-6.37	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180432

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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)	3.91	10.88	-41.83	2	3	1	35	340.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.66	-7.1	1	3	0	30	339.479	8	↓ MOL2 SDF SMILES Flexibase

66180508

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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)	3.34	9.54	-52.38	2	4	1	44	342.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	8.18	-10.08	1	4	0	40	341.451	8	↓ MOL2 SDF SMILES Flexibase

66180509

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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)	3.34	9.47	-52.17	2	4	1	44	342.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	8.11	-10.11	1	4	0	40	341.451	8	↓ MOL2 SDF SMILES Flexibase

66180563

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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)	3.75	9.6	-47.49	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.25	-6.99	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180564

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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)	3.75	9.51	-47.76	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.16	-6.79	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180586

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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)	3.88	9.58	-44.32	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.46	-6.35	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180587

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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)	3.88	9.56	-44.52	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.45	-7.07	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180588

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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)	3.88	9.49	-44.57	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.37	-6.47	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

66180589

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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)	3.88	9.47	-44.36	2	3	1	35	312.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.36	-7.18	1	3	0	30	311.425	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 394605
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 = 394605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=394605&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": "394605"        

    });
</script>

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