ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37101284

Analogs

40835494
145932

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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)	4.80	8.91	-5.89	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	9.25	-27.94	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101289

Analogs

40835494
145932

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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)	5.49	9.25	-5.86	1	2	0	25	268.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	9.6	-28.12	2	2	1	26	269.412	3	↓ MOL2 SDF SMILES Flexibase

37101295

Analogs

40835494
145932

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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)	5.27	9.08	-5.67	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.42	-27.74	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101296

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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)	5.27	8.76	-5.78	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.11	-27.97	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101297

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)	5.27	8.76	-5.79	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.11	-27.97	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101298

Analogs

40835494
145932

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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)	5.27	9.08	-5.65	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	9.42	-27.75	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101299

Analogs

40835494
145932

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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)	5.03	8.61	-5.87	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	8.95	-28.09	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101300

Analogs

40835494
145932

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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)	5.03	8.92	-5.8	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	9.26	-27.9	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101301

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)	5.03	8.92	-5.79	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	9.26	-27.94	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101302

Analogs

40835494
145932

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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)	5.03	8.61	-5.88	1	2	0	25	254.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	8.95	-28.11	2	2	1	26	255.385	2	↓ MOL2 SDF SMILES Flexibase

37101303

Analogs

40835494
145932

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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)	5.51	9.82	-5.42	1	2	0	25	268.404	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	10.17	-27.74	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

37101304

Analogs

40835494
145932

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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)	5.51	9.32	-5.66	1	2	0	25	268.404	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	9.67	-27.97	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

37101305

Analogs

40835494
145932

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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)	5.51	9.32	-5.68	1	2	0	25	268.404	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	9.67	-28	2	2	1	26	269.412	2	↓ MOL2 SDF SMILES Flexibase

37101350

Analogs

40835494
20552392
1683265

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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)	5.03	8	-5.92	1	2	0	25	240.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	8.34	-28.08	2	2	1	26	241.358	2	↓ MOL2 SDF SMILES Flexibase

37101355

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)	5.69	9.47	-5.66	1	2	0	25	282.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	9.82	-28.17	2	2	1	26	283.439	2	↓ MOL2 SDF SMILES Flexibase

37101356

Analogs

40835494
145932

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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)	5.69	10.06	-5.82	1	2	0	25	282.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	10.41	-28.17	2	2	1	26	283.439	2	↓ MOL2 SDF SMILES Flexibase

37101357

Analogs

40835494
145932

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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)	5.69	10.05	-5.83	1	2	0	25	282.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	10.4	-28.2	2	2	1	26	283.439	2	↓ MOL2 SDF SMILES Flexibase

37101358

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)	5.69	9.47	-5.66	1	2	0	25	282.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	9.82	-28.19	2	2	1	26	283.439	2	↓ MOL2 SDF SMILES Flexibase

37101508

Analogs

40567817
1591906
8581115

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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)	5.03	8.68	-7.12	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101513

Analogs

40567817
1591906
8581115

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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)	5.72	9.02	-7.12	1	2	0	25	288.822	3	↓ MOL2 SDF SMILES Flexibase

37101519

Analogs

40567815
40567817
8581115
1591906

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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)	5.50	8.85	-6.89	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101520

Analogs

40567815
40567817
8581115
1591906

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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)	5.50	8.53	-6.97	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101521

Analogs

40567815
40567817
8581115
1591906

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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)	5.50	8.53	-6.95	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101522

Analogs

40567815
40567817
8581115
1591906

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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)	5.50	8.84	-6.89	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101523

Analogs

40567815
1591906
8581115

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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)	5.26	8.38	-7.06	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101524

Analogs

40567815
1591906
8581115

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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)	5.26	8.69	-6.98	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101525

Analogs

40567815
1591906
8581115

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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)	5.26	8.69	-6.96	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101526

Analogs

40567815
1591906
8581115

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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)	5.26	8.38	-7.07	1	2	0	25	274.795	2	↓ MOL2 SDF SMILES Flexibase

37101527

Analogs

40567815
40567817
8581115
1591906

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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)	5.74	9.38	-6.75	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

37101528

Analogs

40567815
40567817
8581115
1591906

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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)	5.74	9.1	-6.85	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

37101529

Analogs

40567815
40567817
8581115
1591906

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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)	5.74	9.1	-6.88	1	2	0	25	288.822	2	↓ MOL2 SDF SMILES Flexibase

37101574

Analogs

40567815
8581115
1591906

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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)	5.26	7.77	-7.17	1	2	0	25	260.768	2	↓ MOL2 SDF SMILES Flexibase

37101579

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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)	5.92	9.25	-6.91	1	2	0	25	302.849	2	↓ MOL2 SDF SMILES Flexibase

37101580

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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)	5.92	9.84	-7.12	1	2	0	25	302.849	2	↓ MOL2 SDF SMILES Flexibase

37101581

Analogs

40567815
1591906
8581115

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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)	5.92	9.83	-7.13	1	2	0	25	302.849	2	↓ MOL2 SDF SMILES Flexibase

37101582

Analogs

40567815
1591906
8581115

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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)	5.92	9.24	-6.9	1	2	0	25	302.849	2	↓ MOL2 SDF SMILES Flexibase

70111645

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)	4.31	6.92	-5.2	3	3	0	51	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	6.78	-33.16	4	3	1	56	270.4	2	↓ MOL2 SDF SMILES Flexibase

70111646

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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	6.3	-5.27	3	3	0	51	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	6.51	-36.98	4	3	1	56	270.4	2	↓ MOL2 SDF SMILES Flexibase

70111647

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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	6.62	-5.22	3	3	0	51	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	6.64	-36.43	4	3	1	56	270.4	2	↓ MOL2 SDF SMILES Flexibase

70111648

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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	6.39	-5.28	3	3	0	51	269.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	6.42	-36.32	4	3	1	56	270.4	2	↓ MOL2 SDF SMILES Flexibase

48970137

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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)	3.41	7.07	-4.47	2	3	0	42	269.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.56	-28.82	3	3	1	43	270.4	2	↓ MOL2 SDF SMILES Flexibase

37197905

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42822140
42822144

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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)	4.09	6.53	-7.11	1	3	0	34	256.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.95	-28.29	2	3	1	35	257.357	3	↓ MOL2 SDF SMILES Flexibase

37197906

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42822140
42822144

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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)	4.09	6.22	-7.22	1	3	0	34	256.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.64	-29.32	2	3	1	35	257.357	3	↓ MOL2 SDF SMILES Flexibase

37197907

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42822140
42822144

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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)	4.09	6.21	-7.19	1	3	0	34	256.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.64	-29.31	2	3	1	35	257.357	3	↓ MOL2 SDF SMILES Flexibase

37197908

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42822140
42822144

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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)	4.09	6.52	-7.09	1	3	0	34	256.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.95	-28.27	2	3	1	35	257.357	3	↓ MOL2 SDF SMILES Flexibase

37312721

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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)	4.49	7.36	-6.89	1	3	0	34	270.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.71	-27.6	2	3	1	35	271.384	3	↓ MOL2 SDF SMILES Flexibase

37312722

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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)	4.49	7.05	-7.03	1	3	0	34	270.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.39	-28.7	2	3	1	35	271.384	3	↓ MOL2 SDF SMILES Flexibase

37312723

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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)	4.49	7.05	-7.03	1	3	0	34	270.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.39	-28.69	2	3	1	35	271.384	3	↓ MOL2 SDF SMILES Flexibase

37312724

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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)	4.49	7.36	-6.88	1	3	0	34	270.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	7.71	-27.59	2	3	1	35	271.384	3	↓ MOL2 SDF SMILES Flexibase

37312754

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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)	4.72	7.12	-7.84	1	3	0	34	290.794	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147657
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 = 147657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147657&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": "147657"        

    });
</script>

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