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ZINC Item

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11798405

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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)	4.46	1.21	-76.53	1	4	0	54	305.418	8	↓ MOL2 SDF SMILES Flexibase

11814797

Analogs

11814799

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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)	3.59	-2.18	-93.68	4	4	2	51	382.614	12	↓ MOL2 SDF SMILES Flexibase

11814799

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11814797

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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)	3.59	-2.31	-93.69	4	4	2	51	382.614	12	↓ MOL2 SDF SMILES Flexibase

11818804

Analogs

11818805
11844222
11844223

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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	-2.12	-84.88	4	6	2	68	382.545	11	↓ MOL2 SDF SMILES Flexibase

11818805

Analogs

11844222
11844223
11818804

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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	-2.26	-85.54	4	6	2	68	382.545	11	↓ MOL2 SDF SMILES Flexibase

11844222

Analogs

11844223
11818804
11818805

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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)	2.66	-0.03	-85.72	3	6	2	57	396.572	12	↓ MOL2 SDF SMILES Flexibase

11844223

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11818804
11818805

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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)	2.66	0.11	-84.75	3	6	2	57	396.572	12	↓ MOL2 SDF SMILES Flexibase

11844313

Analogs

11844314

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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	-2.29	-92.36	4	4	2	51	368.587	11	↓ MOL2 SDF SMILES Flexibase

11844314

Analogs

11844313

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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	-2.42	-92.14	4	4	2	51	368.587	11	↓ MOL2 SDF SMILES Flexibase

11998518

Analogs

11998521
37050055
37050066
37050067
37050094

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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	-4.84	-92.2	5	5	2	71	352.519	11	↓ MOL2 SDF SMILES Flexibase

11998521

Analogs

37050055
37050066
37050067
37050094
11998518

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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	-4.71	-92.23	5	5	2	71	352.519	11	↓ MOL2 SDF SMILES Flexibase

12020334

Analogs

12020342

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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	-2.49	-96.9	5	5	2	71	418.622	14	↓ MOL2 SDF SMILES Flexibase

12020342

Analogs

12020334

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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	-2.37	-93.51	5	5	2	71	418.622	14	↓ MOL2 SDF SMILES Flexibase

12021096

Analogs

12021101
55060652
55060653

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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	0.02	-155.18	5	5	3	55	408.651	12	↓ MOL2 SDF SMILES Flexibase

12021101

Analogs

55060652
55060653
12021096

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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	-0.12	-155.83	5	5	3	55	408.651	12	↓ MOL2 SDF SMILES Flexibase

12028647

Analogs

12028650

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Popular Name: ethyl ethyl

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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)	2.92	1.4	-91.46	3	7	2	74	424.582	13	↓ MOL2 SDF SMILES Flexibase

12028650

Analogs

12028647

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Popular Name: ethyl ethyl

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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)	2.92	1.28	-91.87	3	7	2	74	424.582	13	↓ MOL2 SDF SMILES Flexibase

53564212

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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)	4.86	8.75	-44.37	2	2	1	26	331.249	6	↓ MOL2 SDF SMILES Flexibase

53568070

Analogs

41357137
41431131

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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)	4.45	9.63	-41.83	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

12209103

Analogs

12209110

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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)	3.70	0.15	-81.2	3	5	2	48	394.6	12	↓ MOL2 SDF SMILES Flexibase

12209110

Analogs

12209103

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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)	3.70	0.57	-85.22	3	5	2	48	394.6	12	↓ MOL2 SDF SMILES Flexibase

53586192

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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)	4.86	8.7	-44.47	2	2	1	26	331.249	6	↓ MOL2 SDF SMILES Flexibase

53587222

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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)	4.12	8.53	-42.17	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

53589144

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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)	2.83	5.55	-51.09	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase

53589296

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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	5.55	-51.26	2	4	1	60	312.455	7	↓ MOL2 SDF SMILES Flexibase

23361245

Analogs

23361248
23359728
23359732

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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)	2.71	8.43	-87.72	3	6	2	51	409.615	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.6	-82.02	3	6	2	51	409.615	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	10.92	-170.86	4	6	3	52	410.623	12	↓ MOL2 SDF SMILES Flexibase

23361248

Analogs

23359728
23359732

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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)	2.71	8.13	-87.87	3	6	2	51	409.615	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.28	-82.15	3	6	2	51	409.615	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	10.63	-170.93	4	6	3	52	410.623	12	↓ MOL2 SDF SMILES Flexibase

54829578

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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)	3.60	8.01	-51.82	2	3	1	50	259.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.94	-10.55	1	3	0	45	258.365	6	↓ MOL2 SDF SMILES Flexibase

54829580

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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)	3.60	8.24	-47.28	2	3	1	50	259.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.21	-8.59	1	3	0	45	258.365	6	↓ MOL2 SDF SMILES Flexibase

54829582

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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)	3.60	8.23	-47.29	2	3	1	50	259.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.04	-6.78	1	3	0	45	258.365	6	↓ MOL2 SDF SMILES Flexibase

54829585

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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)	3.60	8.02	-51.81	2	3	1	50	259.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.92	-8.97	1	3	0	45	258.365	6	↓ MOL2 SDF SMILES Flexibase

62655191

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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)	4.19	8.15	-47.25	2	2	1	26	270.343	6	↓ MOL2 SDF SMILES Flexibase

54934872

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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)	4.21	8.14	-43.27	2	2	1	26	270.343	6	↓ MOL2 SDF SMILES Flexibase

55060652

Analogs

12021096
12021101

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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	9.81	-78.26	4	5	2	50	407.643	12	↓ MOL2 SDF SMILES Flexibase

55060653

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12021096
12021101

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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	10.12	-78.08	4	5	2	50	407.643	12	↓ MOL2 SDF SMILES Flexibase

55060972

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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)	3.84	8.84	-38.39	2	4	1	37	371.545	11	↓ MOL2 SDF SMILES Flexibase

55060973

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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)	3.84	9.17	-38.72	2	4	1	37	371.545	11	↓ MOL2 SDF SMILES Flexibase

55568980

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Popular Name: methyl methyl

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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	7.31	-42.92	2	6	1	63	379.521	11	↓ MOL2 SDF SMILES Flexibase

55568981

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Popular Name: methyl methyl

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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	7.62	-42.53	2	6	1	63	379.521	11	↓ MOL2 SDF SMILES Flexibase

55575653

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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)	2.98	9.09	-81.53	3	6	2	51	423.642	13	↓ MOL2 SDF SMILES Flexibase

55575655

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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)	2.98	9.38	-81.47	3	6	2	51	423.642	13	↓ MOL2 SDF SMILES Flexibase

70096237

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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	7.74	-42.7	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

70112723

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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)	3.96	7	-43.16	3	3	1	46	312.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.21	-4.36	2	3	0	41	311.853	6	↓ MOL2 SDF SMILES Flexibase

70112724

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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	6.59	-44.83	3	3	1	46	312.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.58	-4.37	2	3	0	41	311.853	6	↓ MOL2 SDF SMILES Flexibase

70112725

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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	6.8	-44.37	3	3	1	46	312.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.83	-4.38	2	3	0	41	311.853	6	↓ MOL2 SDF SMILES Flexibase

70112726

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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	6.56	-44.56	3	3	1	46	312.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.61	-4.37	2	3	0	41	311.853	6	↓ MOL2 SDF SMILES Flexibase

70112839

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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)	3.69	7.2	-41.27	3	3	1	46	292.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.39	-4.69	2	3	0	41	291.435	6	↓ MOL2 SDF SMILES Flexibase

70112840

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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)	3.69	7.24	-41.41	3	3	1	46	292.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.36	-4.59	2	3	0	41	291.435	6	↓ MOL2 SDF SMILES Flexibase

70112841

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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)	3.69	6.99	-42.61	3	3	1	46	292.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.02	-4.67	2	3	0	41	291.435	6	↓ MOL2 SDF SMILES Flexibase

70112842

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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)	3.69	7.03	-42.46	3	3	1	46	292.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.01	-4.7	2	3	0	41	291.435	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41844
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 = 41844 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41844&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": "41844"        

    });
</script>

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