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ZINC Item

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52926156

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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)	2.94	8.93	-38.85	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	10.04	-115.76	3	5	2	67	293.411	6	↓ MOL2 SDF SMILES Flexibase

52926157

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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)	2.94	9.13	-39.12	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	10.15	-114.99	3	5	2	67	293.411	6	↓ MOL2 SDF SMILES Flexibase

52926160

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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	8.36	-42.81	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.12	-52.36	2	5	1	66	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.41	-116.48	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase

52926161

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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	8.48	-40.09	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.98	-52.68	2	5	1	66	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.49	-114.5	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase

52926162

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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	8.27	-41.98	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.02	-53.11	2	5	1	66	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.49	-114.97	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase

52926163

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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	8.27	-39.66	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.12	-52.09	2	5	1	66	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.39	-115.22	3	5	2	67	279.384	5	↓ MOL2 SDF SMILES Flexibase

36967262

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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	10.35	-31.99	2	2	1	16	289.487	6	↓ MOL2 SDF SMILES Flexibase

36967264

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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	10.57	-31.95	2	2	1	16	289.487	6	↓ MOL2 SDF SMILES Flexibase

36967274

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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)	3.94	9.9	-34.62	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

36967276

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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)	3.94	9.58	-34.51	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

36967278

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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)	3.94	10.18	-32.91	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

36967280

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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)	3.94	9.78	-33.65	2	2	1	16	275.46	5	↓ MOL2 SDF SMILES Flexibase

36967973

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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)	4.10	9.74	-36.75	2	2	1	16	293.45	5	↓ MOL2 SDF SMILES Flexibase

36967975

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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)	4.10	9.99	-34.94	2	2	1	16	293.45	5	↓ MOL2 SDF SMILES Flexibase

36967977

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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)	4.10	9.98	-34.43	2	2	1	16	293.45	5	↓ MOL2 SDF SMILES Flexibase

36967979

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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)	4.10	9.99	-35.17	2	2	1	16	293.45	5	↓ MOL2 SDF SMILES Flexibase

36975231

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40894965
28530498
28530580

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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)	4.61	10.2	-35.87	2	2	1	16	309.905	5	↓ MOL2 SDF SMILES Flexibase

36975233

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40894965
28530498
28530580

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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)	4.61	10.44	-34.19	2	2	1	16	309.905	5	↓ MOL2 SDF SMILES Flexibase

36975235

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40894965
28530498
28530580

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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)	4.61	10.43	-33.56	2	2	1	16	309.905	5	↓ MOL2 SDF SMILES Flexibase

36975237

Analogs

40894965
28530498
28530580

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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)	4.61	10.44	-34.37	2	2	1	16	309.905	5	↓ MOL2 SDF SMILES Flexibase

37074603

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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)	3.34	7.82	-38.4	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37074604

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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)	3.34	7.92	-36.97	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37074605

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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)	3.34	7.65	-38.43	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37074606

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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)	3.34	7.79	-40.19	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37089682

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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)	3.34	7.92	-34.93	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37089683

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36093156

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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)	3.34	8.15	-33.33	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37089684

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36093156

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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)	3.34	7.65	-34.42	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37089685

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36093156

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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)	3.34	8	-36.31	2	3	1	26	295.422	5	↓ MOL2 SDF SMILES Flexibase

37103381

Analogs

4298695
4298696
4298697
4298698
13471336

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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)	4.39	10.46	-33.19	2	2	1	16	289.487	5	↓ MOL2 SDF SMILES Flexibase

37103382

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4298695
4298696
4298697
4298698
13471336

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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)	4.39	10.73	-33.04	2	2	1	16	289.487	5	↓ MOL2 SDF SMILES Flexibase

37103387

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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)	4.01	9.9	-33.05	2	2	1	16	275.46	4	↓ MOL2 SDF SMILES Flexibase

37103388

Analogs

4298695
4298696
4298697
4298698
13471336

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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)	4.01	9.61	-34.17	2	2	1	16	275.46	4	↓ MOL2 SDF SMILES Flexibase

37103389

Analogs

4298695
4298696
4298697
4298698
13471336

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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)	4.01	9.77	-35.55	2	2	1	16	275.46	4	↓ MOL2 SDF SMILES Flexibase

37103390

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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)	4.01	9.33	-34.11	2	2	1	16	275.46	4	↓ MOL2 SDF SMILES Flexibase

37105852

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42298870
20064289

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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)	3.98	8.42	-36.75	2	3	1	26	356.328	5	↓ MOL2 SDF SMILES Flexibase

37105853

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42298870
20064289

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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)	3.98	8.52	-35.38	2	3	1	26	356.328	5	↓ MOL2 SDF SMILES Flexibase

37105854

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42298870
20064289

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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)	3.98	8.26	-36.84	2	3	1	26	356.328	5	↓ MOL2 SDF SMILES Flexibase

37105855

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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)	3.98	8.38	-38.44	2	3	1	26	356.328	5	↓ MOL2 SDF SMILES Flexibase

37107894

Analogs

19868531

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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)	3.62	8.77	-33.36	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

37107895

Analogs

19868531

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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)	3.62	8.67	-35.01	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

37107896

Analogs

19868531

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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)	3.62	8.65	-36.64	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

37107897

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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)	3.62	8.51	-34.46	2	3	1	26	291.459	6	↓ MOL2 SDF SMILES Flexibase

58341446

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Popular Name: tert-butyl tert-butyl

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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)	2.25	6.05	-41.94	4	6	1	89	348.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.07	-13.27	3	6	0	85	347.459	7	↓ MOL2 SDF SMILES Flexibase

58341447

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Popular Name: tert-butyl tert-butyl

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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)	2.25	6.06	-41.62	4	6	1	89	348.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.02	-13.29	3	6	0	85	347.459	7	↓ MOL2 SDF SMILES Flexibase

58341448

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.25	6.05	-41.62	4	6	1	89	348.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.03	-12.17	3	6	0	85	347.459	7	↓ MOL2 SDF SMILES Flexibase

58341449

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.25	6.05	-41.87	4	6	1	89	348.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.97	-12.22	3	6	0	85	347.459	7	↓ MOL2 SDF SMILES Flexibase

62861677

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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)	3.20	7.92	-39.21	2	2	1	20	275.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.6	-97.56	3	2	2	21	276.468	6	↓ MOL2 SDF SMILES Flexibase

62861678

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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)	3.20	7.64	-40.17	2	2	1	20	275.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.39	-105.53	3	2	2	21	276.468	6	↓ MOL2 SDF SMILES Flexibase

62861679

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)	2.87	7.77	-38.98	2	2	1	20	261.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9	-98.92	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase

62861680

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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)	2.87	7.38	-38.76	2	2	1	20	261.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.78	-101.85	3	2	2	21	262.441	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36296
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 = 36296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36296&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": "36296"        

    });
</script>

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