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ZINC Item

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21534172

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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)	2.78	7.76	-15.76	1	7	0	79	459.612	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.13	-63.01	2	7	1	84	460.62	8	↓ MOL2 SDF SMILES Flexibase

21534175

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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	5.99	-15.6	1	7	0	79	431.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.36	-61.24	2	7	1	84	432.566	8	↓ MOL2 SDF SMILES Flexibase

21534177

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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)	1.62	5.4	-19.51	1	9	0	97	477.583	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.77	-69.89	2	9	1	102	478.591	10	↓ MOL2 SDF SMILES Flexibase

21534180

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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)	2.24	6.6	-17.59	1	8	0	88	482.002	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.97	-68.14	2	8	1	93	483.01	9	↓ MOL2 SDF SMILES Flexibase

21534184

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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)	2.88	7.99	-15.3	1	7	0	79	473.639	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	9.36	-61.73	2	7	1	84	474.647	10	↓ MOL2 SDF SMILES Flexibase

21534187

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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	5.15	-12.34	1	8	0	88	461.584	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	6.52	-56.33	2	8	1	93	462.592	10	↓ MOL2 SDF SMILES Flexibase

21534190

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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)	2.78	7.52	-18.47	1	7	0	79	459.612	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.89	-64.68	2	7	1	84	460.62	8	↓ MOL2 SDF SMILES Flexibase

21534193

Analogs

34945016

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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)	3.22	8.4	-14.48	1	6	0	70	443.613	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.77	-61.74	2	6	1	74	444.621	7	↓ MOL2 SDF SMILES Flexibase

21534196

Analogs

34945564
34945565

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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)	2.07	5.59	-13.66	1	7	0	79	431.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.96	-58.13	2	7	1	84	432.566	8	↓ MOL2 SDF SMILES Flexibase

21534199

Analogs

34945016
34952814

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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)	2.46	6.93	-12.88	1	6	0	70	415.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.3	-57.45	2	6	1	74	416.567	7	↓ MOL2 SDF SMILES Flexibase

21534202

Analogs

34945016

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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	7.35	-13.63	1	6	0	70	429.586	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.72	-58.23	2	6	1	74	430.594	7	↓ MOL2 SDF SMILES Flexibase

21534205

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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	7.51	-13.05	1	6	0	70	429.586	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.88	-57.7	2	6	1	74	430.594	7	↓ MOL2 SDF SMILES Flexibase

21534209

Analogs

34945016
34945047
34945048

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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)	3.53	8.44	-15.72	1	6	0	70	443.613	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.82	-62.87	2	6	1	74	444.621	8	↓ MOL2 SDF SMILES Flexibase

21534212

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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)	2.68	6.15	-14.76	1	7	0	79	466.003	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.52	-58.91	2	7	1	84	467.011	8	↓ MOL2 SDF SMILES Flexibase

21534215

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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	9.17	-15.98	1	6	0	70	457.64	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.54	-63.25	2	6	1	74	458.648	9	↓ MOL2 SDF SMILES Flexibase

21534218

Analogs

34945016
34945043
34945044
34952814

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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)	2.93	7.93	-16.02	1	6	0	70	429.586	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.3	-62.93	2	6	1	74	430.594	8	↓ MOL2 SDF SMILES Flexibase

21534221

Analogs

34945564
34945565

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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	6.51	-13.42	1	7	0	79	445.585	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.88	-58.04	2	7	1	84	446.593	9	↓ MOL2 SDF SMILES Flexibase

21534224

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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)	3.22	8.61	-19.36	1	6	0	70	443.613	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.98	-66.98	2	6	1	74	444.621	7	↓ MOL2 SDF SMILES Flexibase

21534227

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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	7.16	-16.23	1	6	0	70	415.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.53	-62.87	2	6	1	74	416.567	7	↓ MOL2 SDF SMILES Flexibase

21534240

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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)	2.80	6.91	-15.49	1	7	0	79	459.612	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	8.28	-61.5	2	7	1	84	460.62	8	↓ MOL2 SDF SMILES Flexibase

21534243

Analogs

34945564
34945565

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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)	1.66	4.46	-17.7	1	8	0	88	447.557	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.83	-62.06	2	8	1	93	448.565	9	↓ MOL2 SDF SMILES Flexibase

21534246

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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)	1.60	4.91	-13.23	1	7	0	79	417.531	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	6.29	-55.21	2	7	1	84	418.539	8	↓ MOL2 SDF SMILES Flexibase

21534249

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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)	2.05	5.77	-17.33	1	7	0	79	431.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.14	-63.37	2	7	1	84	432.566	8	↓ MOL2 SDF SMILES Flexibase

21534256

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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)	3.11	6.87	-15.33	1	7	0	79	459.612	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.24	-60.71	2	7	1	84	460.62	9	↓ MOL2 SDF SMILES Flexibase

21534260

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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)	2.26	5.38	-20.67	1	8	0	88	482.002	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.75	-72.1	2	8	1	93	483.01	9	↓ MOL2 SDF SMILES Flexibase

21534263

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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)	2.03	5.38	-17.41	1	8	0	88	461.584	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.75	-61.78	2	8	1	93	462.592	10	↓ MOL2 SDF SMILES Flexibase

21534267

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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	5.81	-17.46	1	7	0	79	431.558	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.18	-63.37	2	7	1	84	432.566	8	↓ MOL2 SDF SMILES Flexibase

21534270

Analogs

34945562
34945563
34952812
34952813

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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	5.96	-16.63	1	6	0	70	423.485	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.33	-63.29	2	6	1	74	424.493	7	↓ MOL2 SDF SMILES Flexibase

21534273

Analogs

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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)	2.93	7.69	-14.88	1	6	0	70	447.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.07	-62.19	2	6	1	74	448.584	7	↓ MOL2 SDF SMILES Flexibase

21534276

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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)	2.56	7.35	-20.84	1	6	0	70	433.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.72	-70.25	2	6	1	74	434.557	7	↓ MOL2 SDF SMILES Flexibase

21534282

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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)	2.56	7.23	-17.26	1	6	0	70	433.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.61	-65.18	2	6	1	74	434.557	7	↓ MOL2 SDF SMILES Flexibase

21534286

Analogs

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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	8.56	-16.82	1	6	0	70	461.603	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.94	-64.79	2	6	1	74	462.611	9	↓ MOL2 SDF SMILES Flexibase

21534289

Analogs

34945562
34945563

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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	7.33	-16.87	1	6	0	70	433.549	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.7	-64.43	2	6	1	74	434.557	8	↓ MOL2 SDF SMILES Flexibase

21534292

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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)	1.87	5.96	-17.19	1	6	0	70	423.485	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	7.33	-66.14	2	6	1	74	424.493	7	↓ MOL2 SDF SMILES Flexibase

21534296

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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)	1.99	6.01	-17.01	1	6	0	70	441.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.39	-65.46	2	6	1	74	442.483	7	↓ MOL2 SDF SMILES Flexibase

21534353

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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)	2.38	6.18	-13.77	1	6	0	70	439.94	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.55	-59.99	2	6	1	74	440.948	7	↓ MOL2 SDF SMILES Flexibase

21534356

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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)	3.42	8.11	-14.13	1	6	0	70	464.031	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.48	-60.61	2	6	1	74	465.039	7	↓ MOL2 SDF SMILES Flexibase

21534358

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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)	2.22	6.11	-14.62	1	6	0	70	421.95	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.48	-60.24	2	6	1	74	422.958	7	↓ MOL2 SDF SMILES Flexibase

21534361

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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)	2.67	7	-15.96	1	6	0	70	435.977	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.38	-62	2	6	1	74	436.985	7	↓ MOL2 SDF SMILES Flexibase

21534364

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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)	3.05	7.3	-16.67	1	6	0	70	450.004	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.67	-65.67	2	6	1	74	451.012	7	↓ MOL2 SDF SMILES Flexibase

21534367

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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)	3.05	7.41	-16.86	1	6	0	70	450.004	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.78	-62.51	2	6	1	74	451.012	7	↓ MOL2 SDF SMILES Flexibase

21534370

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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)	3.05	7.45	-14.69	1	6	0	70	450.004	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.82	-60.46	2	6	1	74	451.012	7	↓ MOL2 SDF SMILES Flexibase

21534373

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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)	3.73	8.28	-15.5	1	6	0	70	464.031	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.66	-62.12	2	6	1	74	465.039	8	↓ MOL2 SDF SMILES Flexibase

21534377

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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)	3.52	9.01	-15.68	1	6	0	70	478.058	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.38	-62.55	2	6	1	74	479.066	9	↓ MOL2 SDF SMILES Flexibase

21534380

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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)	3.14	7.55	-14.25	1	6	0	70	450.004	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8.92	-60.05	2	6	1	74	451.012	8	↓ MOL2 SDF SMILES Flexibase

21534383

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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)	2.62	6.54	-15.34	1	6	0	70	435.977	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.91	-61.12	2	6	1	74	436.985	7	↓ MOL2 SDF SMILES Flexibase

21534386

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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)	2.65	6.57	-15.99	1	7	0	79	466.003	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.94	-60.65	2	7	1	84	467.011	9	↓ MOL2 SDF SMILES Flexibase

21534389

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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)	3.42	8.47	-19.31	1	6	0	70	464.031	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.84	-67.74	2	6	1	74	465.039	7	↓ MOL2 SDF SMILES Flexibase

21534392

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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)	2.65	7.01	-15.91	1	6	0	70	435.977	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.38	-62.13	2	6	1	74	436.985	7	↓ MOL2 SDF SMILES Flexibase

21534395

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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)	3.19	8.29	-14.57	1	6	0	70	443.613	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	9.67	-62.13	2	6	1	74	444.621	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88463
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 = 88463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88463&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": "88463"        

    });
</script>

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