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ZINC Item

Suppliers, Protomers, & Similar Substances

52942877

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)	0.93	2.01	-21.85	2	8	0	125	309.303	5	↓ MOL2 SDF SMILES Flexibase

63012081

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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)	0.55	-1.4	-15.44	3	6	0	99	294.332	5	↓ MOL2 SDF SMILES Flexibase

63012082

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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)	0.55	-1.25	-15.21	3	6	0	99	294.332	5	↓ MOL2 SDF SMILES Flexibase

37719250

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)	1.42	1.96	-14.54	2	5	0	79	278.333	4	↓ MOL2 SDF SMILES Flexibase

37839911

Analogs

36829184
36829203

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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)	1.28	2.64	-17.33	1	6	0	79	308.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	0.57	-50.6	0	6	-1	83	307.351	5	↓ MOL2 SDF SMILES Flexibase

37839917

Analogs

36829187

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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)	2.00	4.25	-13.64	1	5	0	70	357.229	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	2.19	-46.51	0	5	-1	73	356.221	4	↓ MOL2 SDF SMILES Flexibase

37839933

Analogs

36829188
36829193
36829192
37506617

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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)	2.50	4.63	-14.3	1	5	0	70	347.223	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	2.57	-46.29	0	5	-1	73	346.215	4	↓ MOL2 SDF SMILES Flexibase

37839937

Analogs

36829188

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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	3.55	-14.64	1	5	0	70	330.768	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	1.49	-48.45	0	5	-1	73	329.76	4	↓ MOL2 SDF SMILES Flexibase

37839992

Analogs

36828955
37506607
36829089

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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)	1.76	4.05	-16.67	1	5	0	70	310.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	2.15	-49.49	0	5	-1	73	309.342	5	↓ MOL2 SDF SMILES Flexibase

37840038

Analogs

37506607
37506611
37506612

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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)	1.97	3.81	-14.72	1	5	0	70	310.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	1.82	-48.2	0	5	-1	73	309.342	4	↓ MOL2 SDF SMILES Flexibase

37840039

Analogs

37506612
37506611
37506607

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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)	1.97	3.51	-15.8	1	5	0	70	310.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	1.46	-46.37	0	5	-1	73	309.342	4	↓ MOL2 SDF SMILES Flexibase

37840090

Analogs

36828955
37506607
36829089

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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)	1.50	3.28	-15.21	1	5	0	70	314.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	1.21	-44.51	0	5	-1	73	313.305	4	↓ MOL2 SDF SMILES Flexibase

37840122

Analogs

36829089
37506607
36828955

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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)	1.50	3.46	-19.69	1	5	0	70	314.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	1.39	-50.24	0	5	-1	73	313.305	4	↓ MOL2 SDF SMILES Flexibase

37840142

Analogs

36829221
36829192
36829193
36829150
36829149

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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)	2.48	4.27	-14.04	1	5	0	70	326.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	2.27	-47.43	0	5	-1	73	325.797	4	↓ MOL2 SDF SMILES Flexibase

37840143

Analogs

36829221
36829192
36829193
36829150
36829149

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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)	2.48	3.96	-15.16	1	5	0	70	326.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	1.91	-45.97	0	5	-1	73	325.797	4	↓ MOL2 SDF SMILES Flexibase

37840190

Analogs

37506612
37506611
36829144
36829143
36829089

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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)	1.92	3.61	-14.69	1	5	0	70	310.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	1.65	-46.4	0	5	-1	73	309.342	4	↓ MOL2 SDF SMILES Flexibase

37840191

Analogs

37506612
37506611
36829144
36829143
36829089

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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)	1.92	3.63	-16.71	1	5	0	70	310.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	1.61	-49.62	0	5	-1	73	309.342	4	↓ MOL2 SDF SMILES Flexibase

37840204

Analogs

36828836
36829189
36829088
37506615
36829221

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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)	1.67	3.91	-15.03	1	5	0	70	292.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	1.9	-47.31	0	5	-1	73	291.352	4	↓ MOL2 SDF SMILES Flexibase

37840208

Analogs

36828841
36828953
36828826

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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)	0.97	3.72	-20.03	1	6	0	94	303.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	1.65	-52.15	0	6	-1	97	302.335	4	↓ MOL2 SDF SMILES Flexibase

37840214

Analogs

37506612
37506611

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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	4.12	-14.66	1	5	0	70	306.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.07	-46.62	0	5	-1	73	305.379	4	↓ MOL2 SDF SMILES Flexibase

37840215

Analogs

37506612
37506611

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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	4.42	-13.08	1	5	0	70	306.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.42	-47.76	0	5	-1	73	305.379	4	↓ MOL2 SDF SMILES Flexibase

37840222

Analogs

37506617
36829188

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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)	2.43	3.78	-12.76	1	5	0	70	326.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	1.9	-45.91	0	5	-1	73	325.797	4	↓ MOL2 SDF SMILES Flexibase

37840223

Analogs

37506617
36829188

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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)	2.43	4.12	-14.99	1	5	0	70	326.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	2.11	-48.18	0	5	-1	73	325.797	4	↓ MOL2 SDF SMILES Flexibase

37840230

Analogs

36829088
37506615
36829189
37506616
16361876

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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)	1.00	3.73	-19.22	1	6	0	94	303.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	1.66	-48.93	0	6	-1	97	302.335	4	↓ MOL2 SDF SMILES Flexibase

37840239

Analogs

37506615
36829221
36829179
36829222
36828836

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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)	2.04	4.65	-14.4	1	5	0	70	306.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	2.75	-47.24	0	5	-1	73	305.379	5	↓ MOL2 SDF SMILES Flexibase

37840243

Analogs

36828836
36829188
16361876

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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)	2.27	4.49	-15.76	1	5	0	70	326.805	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	2.59	-48.48	0	5	-1	73	325.797	5	↓ MOL2 SDF SMILES Flexibase

37840247

Analogs

36829192
37506616
37506617
36829188

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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	4.8	-13.08	1	5	0	70	326.805	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.91	-46.5	0	5	-1	73	325.797	5	↓ MOL2 SDF SMILES Flexibase

37840265

Analogs

36828826
36828953
16361876

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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)	0.61	1.47	-15.85	2	6	0	90	308.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	-0.3	-50.86	1	6	-1	94	307.351	6	↓ MOL2 SDF SMILES Flexibase

37840565

Analogs

36828826
36829188
37506617
37506616
36829193

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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)	2.53	4.35	-15.77	1	5	0	70	347.223	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	2.28	-46.09	0	5	-1	73	346.215	4	↓ MOL2 SDF SMILES Flexibase

37840845

Analogs

36829221
36828826
36828953
36829184

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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)	0.76	0.49	-17.01	2	6	0	90	294.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	-1.58	-48.43	1	6	-1	94	293.324	4	↓ MOL2 SDF SMILES Flexibase

37840872

Analogs

36829184
36829178

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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)	1.18	0.92	-15.98	2	6	0	90	294.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	-1.14	-48.91	1	6	-1	94	293.324	4	↓ MOL2 SDF SMILES Flexibase

37840887

Analogs

36829184

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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)	0.74	0.49	-17.12	2	6	0	90	294.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	-1.58	-49.48	1	6	-1	94	293.324	4	↓ MOL2 SDF SMILES Flexibase

37840980

Analogs

36829221
36829184
36829147
36829148
37506611

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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)	1.74	0.86	-15.5	2	6	0	90	308.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	-1.17	-48.63	1	6	-1	94	307.351	4	↓ MOL2 SDF SMILES Flexibase

37840981

Analogs

36829221
36829184
36829147
36829148
37506611

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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)	1.74	0.93	-15.17	2	6	0	90	308.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	-1.11	-47.82	1	6	-1	94	307.351	4	↓ MOL2 SDF SMILES Flexibase

49575899

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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)	1.25	1.42	-18.8	2	5	0	79	300.286	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37516
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 = 37516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37516&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": "37516"        

    });
</script>

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